(3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate

C38H37N2O6- — CID 57363404

About (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate

(3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate (PubChem CID 57363404) has the molecular formula C38H37N2O6- and a molecular weight of 617.72 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate
• PubChem CID: 57363404
• Molecular Formula: C38H37N2O6-
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.27
• IUPAC Name: (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate
• SMILES: COc1ccc(N2C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@](C(=O)[O-])([C@@H]3C(c4cccc5ccccc45)[C@@]4(C)CC[C@H]3C4(C)C)C2=O)cc1
• InChI: InChI=1S/C38H38N2O6/c1-36(2)30-20-21-37(36,3)32(29-11-7-9-23-8-5-6-10-28(23)29)33(30)38(35(42)43)31(24-12-14-26(15-13-24)40(44)45)22-39(34(38)41)25-16-18-27(46-4)19-17-25/h5-19,30-33H,20-22H2,1-4H3,(H,42,43)/p-1/t30-,31-,32?,33+,37-,38-/m1/s1
• InChIKey: FVHWBBXDBAUCST-NFSLPHGSSA-M
• XLogP: 6.48
• TPSA: 112.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate?

The IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate (CID 57363404) is (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate?

The canonical SMILES for (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate is COc1ccc(N2C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@](C(=O)[O-])([C@@H]3C(c4cccc5ccccc45)[C@@]4(C)CC[C@H]3C4(C)C)C2=O)cc1.

What is the InChIKey of (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate?

The InChIKey is FVHWBBXDBAUCST-NFSLPHGSSA-M. The full InChI is InChI=1S/C38H38N2O6/c1-36(2)30-20-21-37(36,3)32(29-11-7-9-23-8-5-6-10-28(23)29)33(30)38(35(42)43)31(24-12-14-26(15-13-24)40(44)45)22-39(34(38)41)25-16-18-27(46-4)19-17-25/h5-19,30-33H,20-22H2,1-4H3,(H,42,43)/p-1/t30-,31-,32?,33+,37-,38-/m1/s1.

What are the key properties of (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate?

(3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate has a molecular weight of 617.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxo-3-[(1R,2S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 57363404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).