[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

C25H28Cl2N4O4 — CID 90185504

About [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185504) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
• PubChem CID: 90185504
• Molecular Formula: C25H28Cl2N4O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.15
• IUPAC Name: [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
• SMILES: CC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)nc1
• InChI: InChI=1S/C25H28Cl2N4O4/c1-15(32)18-3-5-23(28-11-18)30-8-6-16(7-9-30)24(33)31-13-19(12-29-25(34)35)20(14-31)17-2-4-21(26)22(27)10-17/h2-5,10-11,16,19-20,29H,6-9,12-14H2,1H3,(H,34,35)/t19-,20-/m0/s1
• InChIKey: NGOIUSBNVWHFAY-PMACEKPBSA-N
• XLogP: 4.32
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 90185504) is [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.

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

The canonical SMILES for [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is CC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)nc1.

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

The InChIKey is NGOIUSBNVWHFAY-PMACEKPBSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-15(32)18-3-5-23(28-11-18)30-8-6-16(7-9-30)24(33)31-13-19(12-29-25(34)35)20(14-31)17-2-4-21(26)22(27)10-17/h2-5,10-11,16,19-20,29H,6-9,12-14H2,1H3,(H,34,35)/t19-,20-/m0/s1.

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

[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 519.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).