tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H36ClN3O3 — CID 59665875

IUPACtert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(Cl)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C23H36ClN3O3/c1-15(2)19-14-26(12-13-27(19)18-10-8-17(24)9-11-18)21(28)20(16(3)4)25-22(29)30-23(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3,(H,25,29)/t19-,20-/m0/s1
InChIKeyZLEJAPFNUNEVMR-PMACEKPBSA-N
MW438.01 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59665875) has the molecular formula C23H36ClN3O3 and a molecular weight of 438.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59665875
Molecular FormulaC23H36ClN3O3
Molecular Weight438.01 g/mol
Exact Mass437.24
IUPAC Nametert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(Cl)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C23H36ClN3O3/c1-15(2)19-14-26(12-13-27(19)18-10-8-17(24)9-11-18)21(28)20(16(3)4)25-22(29)30-23(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3,(H,25,29)/t19-,20-/m0/s1
InChIKeyZLEJAPFNUNEVMR-PMACEKPBSA-N
XLogP4.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
(2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid;methyl (2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 157457193
(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441244
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080
tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59665875) is tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(Cl)cc2)[C@H](C(C)C)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZLEJAPFNUNEVMR-PMACEKPBSA-N. The full InChI is InChI=1S/C23H36ClN3O3/c1-15(2)19-14-26(12-13-27(19)18-10-8-17(24)9-11-18)21(28)20(16(3)4)25-22(29)30-23(5,6)7/h8-11,15-16,19-20H,12-14H2,1-7H3,(H,25,29)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 438.01 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59665875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).