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

C27H37Cl2N3O3 — CID 71293699

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

2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293699) has the molecular formula C27H37Cl2N3O3 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 71293699
• Molecular Formula: C27H37Cl2N3O3
• Molecular Weight: 522.52 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
• InChI: InChI=1S/C27H37Cl2N3O3/c1-19-15-32(17-22-23(28)8-5-9-24(22)29)18-27(19,14-25(33)34)26(35)30-21-10-12-31(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,30,35)(H,33,34)/t19-,27+/m0/s1
• InChIKey: VOVPPVIWFOTZMW-UZTOHYMASA-N
• XLogP: 4.99
• 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	522.52
LogP ≤ 5	4.99
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-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293699) is 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1.

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

The InChIKey is VOVPPVIWFOTZMW-UZTOHYMASA-N. The full InChI is InChI=1S/C27H37Cl2N3O3/c1-19-15-32(17-22-23(28)8-5-9-24(22)29)18-27(19,14-25(33)34)26(35)30-21-10-12-31(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,30,35)(H,33,34)/t19-,27+/m0/s1.

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

2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 522.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).