(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one

C23H37NO3 — CID 24971452

IUPAC(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one
SMILESCCCCCC[C@@H]1C(=O)N(OCc2ccccc2)[C@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C23H37NO3/c1-3-5-7-12-16-21-22(17-20(25)15-9-6-4-2)24(23(21)26)27-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22,25H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyXMUBXACBBZNHQM-FKBYEOEOSA-N
MW375.55 g/mol
LogP5.25
Rot. Bonds14

About (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one

(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one (PubChem CID 24971452) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one
PubChem CID24971452
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one
SMILESCCCCCC[C@@H]1C(=O)N(OCc2ccccc2)[C@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C23H37NO3/c1-3-5-7-12-16-21-22(17-20(25)15-9-6-4-2)24(23(21)26)27-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22,25H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyXMUBXACBBZNHQM-FKBYEOEOSA-N
XLogP5.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one (CID 24971452) is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one is CCCCCC[C@@H]1C(=O)N(OCc2ccccc2)[C@H]1C[C@@H](O)CCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one?
The InChIKey is XMUBXACBBZNHQM-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H37NO3/c1-3-5-7-12-16-21-22(17-20(25)15-9-6-4-2)24(23(21)26)27-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22,25H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one?
(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one has a molecular weight of 375.55 g/mol, XLogP of 5.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]-1-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 24971452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).