[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 68991840) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name	[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
PubChem CID	68991840
Molecular Formula	C31H41FN2O5
Molecular Weight	540.68 g/mol
Exact Mass	540.30
IUPAC Name	[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILES	COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C2CC2)c1)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChI	InChI=1S/C31H41FN2O5/c1-38-14-3-2-12-31(37,28-19-34(13-15-39-28)30(36)23-17-26(33)27(35)18-23)24-8-5-9-25(32)29(24)22-7-4-6-21(16-22)20-10-11-20/h4-9,16,20,23,26-28,35,37H,2-3,10-15,17-19,33H2,1H3/t23-,26+,27-,28?,31+/m0/s1
InChIKey	MYSFGMVHVVXTNM-JMCAAHABSA-N
XLogP	3.70
TPSA	105.25 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 68991840) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C2CC2)c1)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.

What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The InChIKey is MYSFGMVHVVXTNM-JMCAAHABSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-38-14-3-2-12-31(37,28-19-34(13-15-39-28)30(36)23-17-26(33)27(35)18-23)24-8-5-9-25(32)29(24)22-7-4-6-21(16-22)20-10-11-20/h4-9,16,20,23,26-28,35,37H,2-3,10-15,17-19,33H2,1H3/t23-,26+,27-,28?,31+/m0/s1.

What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 540.68 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).