[(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 90185306

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 90185306) 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: 90185306
• 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](N(C)C(=O)O)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CCC1=O
• InChI: InChI=1S/C27H36Cl2N4O5/c1-16(2)33-13-19(5-7-24(33)34)26(36)31-10-8-17(9-11-31)25(35)32-14-20(23(15-32)30(3)27(37)38)18-4-6-21(28)22(29)12-18/h4,6,12,16-17,19-20,23H,5,7-11,13-15H2,1-3H3,(H,37,38)/t19?,20-,23+/m0/s1
• InChIKey: XYKHQRQFVZTUDB-AVVPKOCDSA-N
• XLogP: 3.78
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
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 90185306) 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](N(C)C(=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 XYKHQRQFVZTUDB-AVVPKOCDSA-N. The full InChI is InChI=1S/C27H36Cl2N4O5/c1-16(2)33-13-19(5-7-24(33)34)26(36)31-10-8-17(9-11-31)25(35)32-14-20(23(15-32)30(3)27(37)38)18-4-6-21(28)22(29)12-18/h4,6,12,16-17,19-20,23H,5,7-11,13-15H2,1-3H3,(H,37,38)/t19?,20-,23+/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 3.78, 5 rotatable bonds, 1 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 90185306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).