(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

C27H29N3O6 — CID 91322289

About (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91322289) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 91322289
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=NC(C)=C(C(=O)OC[C@H]2CCN(Cc3ccccc3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C27H29N3O6/c1-17-23(26(31)32)25(21-9-6-10-22(13-21)30(34)35)24(18(2)28-17)27(33)36-16-20-11-12-29(15-20)14-19-7-4-3-5-8-19/h3-10,13,20,23,25H,11-12,14-16H2,1-2H3,(H,31,32)/t20-,23?,25-/m0/s1
• InChIKey: AISINIQQNGZBCW-XTBBCBASSA-N
• XLogP: 4.19
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 91322289) is (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)OC[C@H]2CCN(Cc3ccccc3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)O.

What is the InChIKey of (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

The InChIKey is AISINIQQNGZBCW-XTBBCBASSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-17-23(26(31)32)25(21-9-6-10-22(13-21)30(34)35)24(18(2)28-17)27(33)36-16-20-11-12-29(15-20)14-19-7-4-3-5-8-19/h3-10,13,20,23,25H,11-12,14-16H2,1-2H3,(H,31,32)/t20-,23?,25-/m0/s1.

What are the key properties of (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?

(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91322289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).