tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane

C100H148N10O20 — CID 164977505

IUPACtert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
SMILESC.C.C.C.C.C=CC[C@@]1(CCC#N)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OCc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O6.C24H32N2O5.C23H29N3O4.C19H32N2O5.5CH4/c1-6-16-29(20-30-26(35)37-19-22-10-8-7-9-11-22)25(34)31(24(33)23-14-12-21(2)13-15-23)17-18-32(29)27(36)38-28(3,4)5;1-7-13-24(14-12-18(3)27)21(29)25(20(28)19-10-8-17(2)9-11-19)15-16-26(24)22(30)31-23(4,5)6;1-6-12-23(13-7-14-24)20(28)25(19(27)18-10-8-17(2)9-11-18)15-16-26(23)21(29)30-22(3,4)5;1-8-11-19(13-20-15(23)25-17(2,3)4)14(22)10-9-12-21(19)16(24)26-18(5,6)7;;;;;/h6-15H,1,16-20H2,2-5H3,(H,30,35);7-11H,1,12-16H2,2-6H3;6,8-11H,1,7,12-13,15-16H2,2-5H3;8H,1,9-13H2,2-7H3,(H,20,23);5*1H4/t29-;24-;23-;19-;;;;;/m1111...../s1
InChIKeyDZPBVGNESZVXJO-BAOFEODOSA-N
MW1810.33 g/mol
LogP18.79
Rot. Bonds22

About tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane

tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane (PubChem CID 164977505) has the molecular formula C100H148N10O20 and a molecular weight of 1810.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
PubChem CID164977505
Molecular FormulaC100H148N10O20
Molecular Weight1810.33 g/mol
Exact Mass1809.09
IUPAC Nametert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
SMILESC.C.C.C.C.C=CC[C@@]1(CCC#N)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OCc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O6.C24H32N2O5.C23H29N3O4.C19H32N2O5.5CH4/c1-6-16-29(20-30-26(35)37-19-22-10-8-7-9-11-22)25(34)31(24(33)23-14-12-21(2)13-15-23)17-18-32(29)27(36)38-28(3,4)5;1-7-13-24(14-12-18(3)27)21(29)25(20(28)19-10-8-17(2)9-11-19)15-16-26(24)22(30)31-23(4,5)6;1-6-12-23(13-7-14-24)20(28)25(19(27)18-10-8-17(2)9-11-18)15-16-26(23)21(29)30-22(3,4)5;1-8-11-19(13-20-15(23)25-17(2,3)4)14(22)10-9-12-21(19)16(24)26-18(5,6)7;;;;;/h6-15H,1,16-20H2,2-5H3,(H,30,35);7-11H,1,12-16H2,2-6H3;6,8-11H,1,7,12-13,15-16H2,2-5H3;8H,1,9-13H2,2-7H3,(H,20,23);5*1H4/t29-;24-;23-;19-;;;;;/m1111...../s1
InChIKeyDZPBVGNESZVXJO-BAOFEODOSA-N
XLogP18.79
TPSA364.89 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.33
LogP ≤ 518.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane with MolForge

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Related Compounds

(2S)-1-benzoyl-2-methyl-2-prop-2-enylpiperidin-3-one;tert-butyl (2R)-2-benzyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;tert-butyl (2R)-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperidine-1-carboxylate
CID 158379744
1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
CID 159647203
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944658
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
CID 175731169
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
CID 160778487
tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
CID 101458020
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane (CID 164977505) is tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane is C.C.C.C.C.C=CC[C@@]1(CCC#N)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OCc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane?
The InChIKey is DZPBVGNESZVXJO-BAOFEODOSA-N. The full InChI is InChI=1S/C29H35N3O6.C24H32N2O5.C23H29N3O4.C19H32N2O5.5CH4/c1-6-16-29(20-30-26(35)37-19-22-10-8-7-9-11-22)25(34)31(24(33)23-14-12-21(2)13-15-23)17-18-32(29)27(36)38-28(3,4)5;1-7-13-24(14-12-18(3)27)21(29)25(20(28)19-10-8-17(2)9-11-19)15-16-26(24)22(30)31-23(4,5)6;1-6-12-23(13-7-14-24)20(28)25(19(27)18-10-8-17(2)9-11-18)15-16-26(23)21(29)30-22(3,4)5;1-8-11-19(13-20-15(23)25-17(2,3)4)14(22)10-9-12-21(19)16(24)26-18(5,6)7;;;;;/h6-15H,1,16-20H2,2-5H3,(H,30,35);7-11H,1,12-16H2,2-6H3;6,8-11H,1,7,12-13,15-16H2,2-5H3;8H,1,9-13H2,2-7H3,(H,20,23);5*1H4/t29-;24-;23-;19-;;;;;/m1111...../s1.
What are the key properties of tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane?
tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane has a molecular weight of 1810.33 g/mol, XLogP of 18.79, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane is sourced from PubChem (CID 164977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).