[(4S)-4-cyano-4-hydroxybutyl] benzoate

C12H13NO3 — CID 101359500

IUPAC[(4S)-4-cyano-4-hydroxybutyl] benzoate
SMILESN#C[C@@H](O)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c13-9-11(14)7-4-8-16-12(15)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-8H2/t11-/m0/s1
InChIKeyZAJXXNDQDCSWAK-NSHDSACASA-N
MW219.24 g/mol
LogP1.51
Rot. Bonds5

About [(4S)-4-cyano-4-hydroxybutyl] benzoate

[(4S)-4-cyano-4-hydroxybutyl] benzoate (PubChem CID 101359500) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(4S)-4-cyano-4-hydroxybutyl] benzoate.

Molecular Properties

Compound Name[(4S)-4-cyano-4-hydroxybutyl] benzoate
PubChem CID101359500
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(4S)-4-cyano-4-hydroxybutyl] benzoate
SMILESN#C[C@@H](O)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c13-9-11(14)7-4-8-16-12(15)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-8H2/t11-/m0/s1
InChIKeyZAJXXNDQDCSWAK-NSHDSACASA-N
XLogP1.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-4-cyano-4-hydroxybutyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyanopentyl benzoate
CID 118627179
4,4-dichlorobutyl benzoate
CID 154188373
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
4-bromopentyl benzoate
CID 11288720
6-hydroxyundec-4-ynyl benzoate
CID 11022548
4-methoxypentyl benzoate
CID 177401647
4-methylheptyl benzoate
CID 163114376
12-chlorododecyl benzoate
CID 89400525
2-cyanatoethyl benzoate
CID 126625512
14-methylpentadecyl benzoate
CID 141181298
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-cyano-4-hydroxybutyl] benzoate?
The IUPAC name of [(4S)-4-cyano-4-hydroxybutyl] benzoate (CID 101359500) is [(4S)-4-cyano-4-hydroxybutyl] benzoate.
What is the SMILES notation for [(4S)-4-cyano-4-hydroxybutyl] benzoate?
The canonical SMILES for [(4S)-4-cyano-4-hydroxybutyl] benzoate is N#C[C@@H](O)CCCOC(=O)c1ccccc1.
What is the InChIKey of [(4S)-4-cyano-4-hydroxybutyl] benzoate?
The InChIKey is ZAJXXNDQDCSWAK-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO3/c13-9-11(14)7-4-8-16-12(15)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-8H2/t11-/m0/s1.
What are the key properties of [(4S)-4-cyano-4-hydroxybutyl] benzoate?
[(4S)-4-cyano-4-hydroxybutyl] benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-cyano-4-hydroxybutyl] benzoate is sourced from PubChem (CID 101359500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).