ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate

C24H32N2O4 — CID 101340670

IUPACethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1N(C1CCCCC1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2C
InChIInChI=1S/C24H32N2O4/c1-4-30-22(28)19-18-15(2)24(3,25-21(27)16-11-7-5-8-12-16)23(29)26(20(18)19)17-13-9-6-10-14-17/h5,7-8,11-12,15,17-20H,4,6,9-10,13-14H2,1-3H3,(H,25,27)/t15-,18-,19-,20-,24+/m0/s1
InChIKeyOGDCNDWAGCYLRV-WUUKAAGISA-N
MW412.53 g/mol
LogP3.16
Rot. Bonds5

About ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101340670) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101340670
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1N(C1CCCCC1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2C
InChIInChI=1S/C24H32N2O4/c1-4-30-22(28)19-18-15(2)24(3,25-21(27)16-11-7-5-8-12-16)23(29)26(20(18)19)17-13-9-6-10-14-17/h5,7-8,11-12,15,17-20H,4,6,9-10,13-14H2,1-3H3,(H,25,27)/t15-,18-,19-,20-,24+/m0/s1
InChIKeyOGDCNDWAGCYLRV-WUUKAAGISA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 101340669
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
CID 122397231
ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
CID 168971267
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
CID 101492962
ethyl (2S)-2-(2-benzoylhydrazinyl)-2-cyclohexylacetate
CID 142714255
ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164670193
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S)-1-[2-(2-benzoylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 8531872
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate (CID 101340670) is ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1N(C1CCCCC1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2C.
What is the InChIKey of ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is OGDCNDWAGCYLRV-WUUKAAGISA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-30-22(28)19-18-15(2)24(3,25-21(27)16-11-7-5-8-12-16)23(29)26(20(18)19)17-13-9-6-10-14-17/h5,7-8,11-12,15,17-20H,4,6,9-10,13-14H2,1-3H3,(H,25,27)/t15-,18-,19-,20-,24+/m0/s1.
What are the key properties of ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).