[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C28H39ClN4O5 — CID 123339170

About [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123339170) has the molecular formula C28H39ClN4O5 and a molecular weight of 547.10 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• PubChem CID: 123339170
• Molecular Formula: C28H39ClN4O5
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.26
• IUPAC Name: [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CCC(=O)N(C(C)C)C3)CC2)CNC[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H39ClN4O5/c1-4-33(27(37)38)28(17-30-15-23(28)19-5-8-22(29)9-6-19)25(35)20-11-13-31(14-12-20)26(36)21-7-10-24(34)32(16-21)18(2)3/h5-6,8-9,18,20-21,23,30H,4,7,10-17H2,1-3H3,(H,37,38)/t21?,23-,28+/m0/s1
• InChIKey: OEJOQTYODOLTAU-AEXNMXGESA-N
• XLogP: 3.22
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123339170) is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CCC(=O)N(C(C)C)C3)CC2)CNC[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

The InChIKey is OEJOQTYODOLTAU-AEXNMXGESA-N. The full InChI is InChI=1S/C28H39ClN4O5/c1-4-33(27(37)38)28(17-30-15-23(28)19-5-8-22(29)9-6-19)25(35)20-11-13-31(14-12-20)26(36)21-7-10-24(34)32(16-21)18(2)3/h5-6,8-9,18,20-21,23,30H,4,7,10-17H2,1-3H3,(H,37,38)/t21?,23-,28+/m0/s1.

What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 547.10 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).