[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate

C13H15ClO3 — CID 102598435

IUPAC[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
SMILESCCCC[C@H]1O[C@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-2-3-4-11-13(16-11)17-12(15)9-5-7-10(14)8-6-9/h5-8,11,13H,2-4H2,1H3/t11-,13+/m1/s1
InChIKeyIFXOZCQCGSAKNP-YPMHNXCESA-N
MW254.71 g/mol
LogP3.41
Rot. Bonds5

About [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate

[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate (PubChem CID 102598435) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
PubChem CID102598435
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
SMILESCCCC[C@H]1O[C@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-2-3-4-11-13(16-11)17-12(15)9-5-7-10(14)8-6-9/h5-8,11,13H,2-4H2,1H3/t11-,13+/m1/s1
InChIKeyIFXOZCQCGSAKNP-YPMHNXCESA-N
XLogP3.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 11131497
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
CID 10882752
[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate
CID 7035836
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563732
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 11834187
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
CID 14368004
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate (CID 102598435) is [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate is CCCC[C@H]1O[C@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate?
The InChIKey is IFXOZCQCGSAKNP-YPMHNXCESA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-3-4-11-13(16-11)17-12(15)9-5-7-10(14)8-6-9/h5-8,11,13H,2-4H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate?
[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate has a molecular weight of 254.71 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 102598435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).