[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate

C32H44FN3O2 — CID 160802210

About [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate

[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate (PubChem CID 160802210) has the molecular formula C32H44FN3O2 and a molecular weight of 521.72 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
• PubChem CID: 160802210
• Molecular Formula: C32H44FN3O2
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.34
• IUPAC Name: [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
• SMILES: CCC(=O)O[C@H]1CCC[C@@H]1[C@](CN)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1
• InChI: InChI=1S/C32H44FN3O2/c1-3-31(37)38-30-9-5-8-29(30)32(22-34,26-6-4-7-27(33)18-26)25-14-16-35(17-15-25)19-24-20-36(21-24)28-12-10-23(2)11-13-28/h4,6-7,10-13,18,24-25,29-30H,3,5,8-9,14-17,19-22,34H2,1-2H3/t29-,30-,32-/m0/s1
• InChIKey: ASTOEJVGGIEZLK-GCRSFRQPSA-N
• XLogP: 5.30
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate?

The IUPAC name of [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate (CID 160802210) is [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate.

What is the SMILES notation for [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate?

The canonical SMILES for [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate is CCC(=O)O[C@H]1CCC[C@@H]1[C@](CN)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C)cc3)C2)CC1.

What is the InChIKey of [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate?

The InChIKey is ASTOEJVGGIEZLK-GCRSFRQPSA-N. The full InChI is InChI=1S/C32H44FN3O2/c1-3-31(37)38-30-9-5-8-29(30)32(22-34,26-6-4-7-27(33)18-26)25-14-16-35(17-15-25)19-24-20-36(21-24)28-12-10-23(2)11-13-28/h4,6-7,10-13,18,24-25,29-30H,3,5,8-9,14-17,19-22,34H2,1-2H3/t29-,30-,32-/m0/s1.

What are the key properties of [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate?

[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate has a molecular weight of 521.72 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate is sourced from PubChem (CID 160802210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).