methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

C31H37NO4 — CID 132543099

IUPACmethyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)C3CCCCC3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H37NO4/c1-29(2)20-24(33)31(26(34)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)32-30(27(29)31,28(35)36-3)19-21-13-7-4-8-14-21/h4-5,7-10,13-16,23,25,27,32H,6,11-12,17-20H2,1-3H3/t25-,27?,30-,31+/m0/s1
InChIKeyFTPRXWSULWCKRN-PWAZOUODSA-N
MW487.64 g/mol
LogP5.24
Rot. Bonds6

About methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543099) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543099
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Namemethyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)C3CCCCC3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H37NO4/c1-29(2)20-24(33)31(26(34)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)32-30(27(29)31,28(35)36-3)19-21-13-7-4-8-14-21/h4-5,7-10,13-16,23,25,27,32H,6,11-12,17-20H2,1-3H3/t25-,27?,30-,31+/m0/s1
InChIKeyFTPRXWSULWCKRN-PWAZOUODSA-N
XLogP5.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543099) is methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)C3CCCCC3)C(=O)CC(C)(C)C21.
What is the InChIKey of methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is FTPRXWSULWCKRN-PWAZOUODSA-N. The full InChI is InChI=1S/C31H37NO4/c1-29(2)20-24(33)31(26(34)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)32-30(27(29)31,28(35)36-3)19-21-13-7-4-8-14-21/h4-5,7-10,13-16,23,25,27,32H,6,11-12,17-20H2,1-3H3/t25-,27?,30-,31+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).