methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate

C30H40FN3O6 — CID 91512539

About methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 91512539) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
• PubChem CID: 91512539
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
• SMILES: COC(=O)NCCCC(O)(c1cccc(F)c1Oc1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C30H40FN3O6/c1-19-7-3-9-22(15-19)40-27-23(10-4-11-24(27)31)30(38,12-6-13-33-29(37)39-2)21-8-5-14-34(18-21)28(36)20-16-25(32)26(35)17-20/h3-4,7,9-11,15,20-21,25-26,35,38H,5-6,8,12-14,16-18,32H2,1-2H3,(H,33,37)/t20-,21+,25+,26-,30?/m0/s1
• InChIKey: WBKLTYNDDBTUPA-LLECZAPESA-N
• XLogP: 3.59
• TPSA: 134.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate (CID 91512539) is methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1Oc1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.

What is the InChIKey of methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is WBKLTYNDDBTUPA-LLECZAPESA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-19-7-3-9-22(15-19)40-27-23(10-4-11-24(27)31)30(38,12-6-13-33-29(37)39-2)21-8-5-14-34(18-21)28(36)20-16-25(32)26(35)17-20/h3-4,7,9-11,15,20-21,25-26,35,38H,5-6,8,12-14,16-18,32H2,1-2H3,(H,33,37)/t20-,21+,25+,26-,30?/m0/s1.

What are the key properties of methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate?

methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 557.66 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 91512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).