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

C27H36Cl2N4O5 — CID 90185305

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

[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185305) has the molecular formula C27H36Cl2N4O5 and a molecular weight of 567.51 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
• PubChem CID: 90185305
• Molecular Formula: C27H36Cl2N4O5
• Molecular Weight: 567.51 g/mol
• Exact Mass: 566.21
• IUPAC Name: [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
• SMILES: CC(C)N1CC(C(=O)N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CCC1=O
• InChI: InChI=1S/C27H36Cl2N4O5/c1-16(2)33-14-19(4-6-24(33)34)26(36)31-9-7-17(8-10-31)25(35)32-13-20(12-30-27(37)38)21(15-32)18-3-5-22(28)23(29)11-18/h3,5,11,16-17,19-21,30H,4,6-10,12-15H2,1-2H3,(H,37,38)/t19?,20-,21-/m0/s1
• InChIKey: HZUXFRLPNHDEEL-AKQSQHNNSA-N
• XLogP: 3.69
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid (CID 90185305) is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid.

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

The canonical SMILES for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid is CC(C)N1CC(C(=O)N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CCC1=O.

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

The InChIKey is HZUXFRLPNHDEEL-AKQSQHNNSA-N. The full InChI is InChI=1S/C27H36Cl2N4O5/c1-16(2)33-14-19(4-6-24(33)34)26(36)31-9-7-17(8-10-31)25(35)32-13-20(12-30-27(37)38)21(15-32)18-3-5-22(28)23(29)11-18/h3,5,11,16-17,19-21,30H,4,6-10,12-15H2,1-2H3,(H,37,38)/t19?,20-,21-/m0/s1.

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

[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 567.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).