benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol

C99H148N12O11Si — CID 158972428

IUPACbenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(C(=O)OCc2ccccc2)CCN1.CC(C)C.CC(C)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1CO.CC(C)N1CCNC[C@@H]1CO.Cc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C30H40N4O2.C22H24N2O2.C19H32N2O3Si.C16H24N2O3.C8H18N2O.C4H10/c1-21(2)34-14-13-33(19-27(34)20-35)30(36)28-17-26(22(3)15-23(28)4)16-24-9-11-32(12-10-24)29-8-6-5-7-25(29)18-31;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-19(2,3)25(4,5)24-15-17-13-21(12-11-20-17)18(22)23-14-16-9-7-6-8-10-16;1-13(2)18-9-8-17(10-15(18)11-19)16(20)21-12-14-6-4-3-5-7-14;1-7(2)10-4-3-9-5-8(10)6-11;1-4(2)3/h5-8,15,17,21,24,27,35H,9-14,16,19-20H2,1-4H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);6-10,17,20H,11-15H2,1-5H3;3-7,13,15,19H,8-12H2,1-2H3;7-9,11H,3-6H2,1-2H3;4H,1-3H3/t27-;;17-;15-;8-;/m1.111./s1
InChIKeyJNZCFRBJBYMRLO-PYCDJBALSA-N
MW1710.43 g/mol
LogP15.15
Rot. Bonds21

About benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol

benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol (PubChem CID 158972428) has the molecular formula C99H148N12O11Si and a molecular weight of 1710.43 g/mol. Its IUPAC name is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol.

Molecular Properties

Compound Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol
PubChem CID158972428
Molecular FormulaC99H148N12O11Si
Molecular Weight1710.43 g/mol
Exact Mass1709.12
IUPAC Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(C(=O)OCc2ccccc2)CCN1.CC(C)C.CC(C)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1CO.CC(C)N1CCNC[C@@H]1CO.Cc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C30H40N4O2.C22H24N2O2.C19H32N2O3Si.C16H24N2O3.C8H18N2O.C4H10/c1-21(2)34-14-13-33(19-27(34)20-35)30(36)28-17-26(22(3)15-23(28)4)16-24-9-11-32(12-10-24)29-8-6-5-7-25(29)18-31;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-19(2,3)25(4,5)24-15-17-13-21(12-11-20-17)18(22)23-14-16-9-7-6-8-10-16;1-13(2)18-9-8-17(10-15(18)11-19)16(20)21-12-14-6-4-3-5-7-14;1-7(2)10-4-3-9-5-8(10)6-11;1-4(2)3/h5-8,15,17,21,24,27,35H,9-14,16,19-20H2,1-4H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);6-10,17,20H,11-15H2,1-5H3;3-7,13,15,19H,8-12H2,1-2H3;7-9,11H,3-6H2,1-2H3;4H,1-3H3/t27-;;17-;15-;8-;/m1.111./s1
InChIKeyJNZCFRBJBYMRLO-PYCDJBALSA-N
XLogP15.15
TPSA274.45 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001710.43
LogP ≤ 515.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol with MolForge

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Related Compounds

2-bromopyridine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3S)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;(2S)-2-methyl-1-pyridin-2-ylpiperazine
CID 159239693
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile
CID 161170240
2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 140869962
tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine
CID 158233530
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid
CID 154975657
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol?
The IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol (CID 158972428) is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol.
What is the SMILES notation for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol?
The canonical SMILES for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol is CC(C)(C)[Si](C)(C)OC[C@H]1CN(C(=O)OCc2ccccc2)CCN1.CC(C)C.CC(C)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1CO.CC(C)N1CCNC[C@@H]1CO.Cc1cc(C)c(C(=O)N2CCN(C(C)C)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol?
The InChIKey is JNZCFRBJBYMRLO-PYCDJBALSA-N. The full InChI is InChI=1S/C30H40N4O2.C22H24N2O2.C19H32N2O3Si.C16H24N2O3.C8H18N2O.C4H10/c1-21(2)34-14-13-33(19-27(34)20-35)30(36)28-17-26(22(3)15-23(28)4)16-24-9-11-32(12-10-24)29-8-6-5-7-25(29)18-31;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-19(2,3)25(4,5)24-15-17-13-21(12-11-20-17)18(22)23-14-16-9-7-6-8-10-16;1-13(2)18-9-8-17(10-15(18)11-19)16(20)21-12-14-6-4-3-5-7-14;1-7(2)10-4-3-9-5-8(10)6-11;1-4(2)3/h5-8,15,17,21,24,27,35H,9-14,16,19-20H2,1-4H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);6-10,17,20H,11-15H2,1-5H3;3-7,13,15,19H,8-12H2,1-2H3;7-9,11H,3-6H2,1-2H3;4H,1-3H3/t27-;;17-;15-;8-;/m1.111./s1.
What are the key properties of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol?
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol has a molecular weight of 1710.43 g/mol, XLogP of 15.15, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol is sourced from PubChem (CID 158972428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).