(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-carboxylic acid

C38H38N2O6 — CID 57363405

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-carboxylic acid

(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-carboxylic acid (PubChem CID 57363405) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 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-carboxylic acid.

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-carboxylic acid
• PubChem CID: 57363405
• Molecular Formula: C38H38N2O6
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.27
• 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-carboxylic acid
• 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)/t30-,31-,32?,33+,37-,38-/m1/s1
• InChIKey: FVHWBBXDBAUCST-NFSLPHGSSA-N
• XLogP: 7.81
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-carboxylic acid?

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-carboxylic acid (CID 57363405) 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-carboxylic acid.

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-carboxylic acid?

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-carboxylic acid 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-carboxylic acid?

The InChIKey is FVHWBBXDBAUCST-NFSLPHGSSA-N. 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)/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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 618.73 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 57363405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).