butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C26H37Cl2N3O3 — CID 53244852

About butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 53244852) has the molecular formula C26H37Cl2N3O3 and a molecular weight of 510.51 g/mol. Its IUPAC name is butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 53244852
• Molecular Formula: C26H37Cl2N3O3
• Molecular Weight: 510.51 g/mol
• Exact Mass: 509.22
• IUPAC Name: butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CCCCOC(=O)N(C)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H37Cl2N3O3/c1-3-4-13-34-26(33)29(2)24-17-31(16-21(24)20-7-8-22(27)23(28)14-20)25(32)19-9-11-30(12-10-19)15-18-5-6-18/h7-8,14,18-19,21,24H,3-6,9-13,15-17H2,1-2H3/t21-,24+/m1/s1
• InChIKey: VSSUQLYIBMOFED-QPPBQGQZSA-N
• XLogP: 5.28
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 53244852) is butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CCCCOC(=O)N(C)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is VSSUQLYIBMOFED-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H37Cl2N3O3/c1-3-4-13-34-26(33)29(2)24-17-31(16-21(24)20-7-8-22(27)23(28)14-20)25(32)19-9-11-30(12-10-19)15-18-5-6-18/h7-8,14,18-19,21,24H,3-6,9-13,15-17H2,1-2H3/t21-,24+/m1/s1.

What are the key properties of butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 510.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 53244852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).