methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate

C30H36FN3O3 — CID 146511547

About methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate (PubChem CID 146511547) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
• PubChem CID: 146511547
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)CCCc2ccccc2)CC1
• InChI: InChI=1S/C30H36FN3O3/c1-37-29(36)33-27-14-7-13-26(27)30(21-32,24-11-6-12-25(31)20-24)23-16-18-34(19-17-23)28(35)15-5-10-22-8-3-2-4-9-22/h2-4,6,8-9,11-12,20,23,26-27H,5,7,10,13-19H2,1H3,(H,33,36)/t26-,27-,30-/m0/s1
• InChIKey: WKAWRXYKKXSHAZ-VWYPKUQYSA-N
• XLogP: 5.37
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate (CID 146511547) is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)CCCc2ccccc2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate?

The InChIKey is WKAWRXYKKXSHAZ-VWYPKUQYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-37-29(36)33-27-14-7-13-26(27)30(21-32,24-11-6-12-25(31)20-24)23-16-18-34(19-17-23)28(35)15-5-10-22-8-3-2-4-9-22/h2-4,6,8-9,11-12,20,23,26-27H,5,7,10,13-19H2,1H3,(H,33,36)/t26-,27-,30-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate has a molecular weight of 505.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).