butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate

C14H17NO4 — CID 57299169

IUPACbutyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1C(O)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-3-9-19-14(18)15-11(12(16)13(15)17)10-7-5-4-6-8-10/h4-8,11,13,17H,2-3,9H2,1H3/t11-,13?/m0/s1
InChIKeySTSHAYLWCAMRKJ-AMGKYWFPSA-N
MW263.29 g/mol
LogP1.87
Rot. Bonds4

About butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate

butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate (PubChem CID 57299169) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
PubChem CID57299169
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebutyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1C(O)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-3-9-19-14(18)15-11(12(16)13(15)17)10-7-5-4-6-8-10/h4-8,11,13,17H,2-3,9H2,1H3/t11-,13?/m0/s1
InChIKeySTSHAYLWCAMRKJ-AMGKYWFPSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
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CID 11994383
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butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
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butyl 2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 84572142
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate?
The IUPAC name of butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate (CID 57299169) is butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate.
What is the SMILES notation for butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate?
The canonical SMILES for butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate is CCCCOC(=O)N1C(O)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate?
The InChIKey is STSHAYLWCAMRKJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-3-9-19-14(18)15-11(12(16)13(15)17)10-7-5-4-6-8-10/h4-8,11,13,17H,2-3,9H2,1H3/t11-,13?/m0/s1.
What are the key properties of butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate?
butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate is sourced from PubChem (CID 57299169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).