2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

C28H40ClN3O3 — CID 71293798

About 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293798) has the molecular formula C28H40ClN3O3 and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 71293798
• Molecular Formula: C28H40ClN3O3
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.28
• IUPAC Name: 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: Cc1cccc(Cl)c1CN1C[C@H](C)[C@@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCCC3)CC2)C1
• InChI: InChI=1S/C28H40ClN3O3/c1-20-7-6-10-25(29)24(20)18-32-16-21(2)28(19-32,15-26(33)34)27(35)30-23-11-13-31(14-12-23)17-22-8-4-3-5-9-22/h6-8,10,21,23H,3-5,9,11-19H2,1-2H3,(H,30,35)(H,33,34)/t21-,28-/m0/s1
• InChIKey: WYNQAMDWWABRGP-KMRXNPHXSA-N
• XLogP: 4.64
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293798) is 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is Cc1cccc(Cl)c1CN1C[C@H](C)[C@@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCCC3)CC2)C1.

What is the InChIKey of 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The InChIKey is WYNQAMDWWABRGP-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H40ClN3O3/c1-20-7-6-10-25(29)24(20)18-32-16-21(2)28(19-32,15-26(33)34)27(35)30-23-11-13-31(14-12-23)17-22-8-4-3-5-9-22/h6-8,10,21,23H,3-5,9,11-19H2,1-2H3,(H,30,35)(H,33,34)/t21-,28-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 502.10 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).