[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C25H31ClN4O5S — CID 123737498

About [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123737498) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• PubChem CID: 123737498
• Molecular Formula: C25H31ClN4O5S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.17
• IUPAC Name: [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)[C@H]1CN(C(=O)C2CCN(c3ccc(S(C)(=O)=O)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H31ClN4O5S/c1-3-30(25(32)33)22-16-29(15-21(22)17-4-6-19(26)7-5-17)24(31)18-10-12-28(13-11-18)23-9-8-20(14-27-23)36(2,34)35/h4-9,14,18,21-22H,3,10-13,15-16H2,1-2H3,(H,32,33)/t21-,22+/m1/s1
• InChIKey: RPCAXBPCVUUPNW-YADHBBJMSA-N
• XLogP: 3.35
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123737498) is [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

What is the SMILES notation for [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The canonical SMILES for [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H]1CN(C(=O)C2CCN(c3ccc(S(C)(=O)=O)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The InChIKey is RPCAXBPCVUUPNW-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-3-30(25(32)33)22-16-29(15-21(22)17-4-6-19(26)7-5-17)24(31)18-10-12-28(13-11-18)23-9-8-20(14-27-23)36(2,34)35/h4-9,14,18,21-22H,3,10-13,15-16H2,1-2H3,(H,32,33)/t21-,22+/m1/s1.

What are the key properties of [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 535.07 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123737498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).