butyl (2S,3R)-3-phenyloxirane-2-carboxylate

C13H16O3 — CID 10104867

IUPACbutyl (2S,3R)-3-phenyloxirane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-9-15-13(14)12-11(16-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12+/m1/s1
InChIKeyXERWUWMCTGEKCR-NEPJUHHUSA-N
MW220.27 g/mol
LogP2.47
Rot. Bonds5

About butyl (2S,3R)-3-phenyloxirane-2-carboxylate

butyl (2S,3R)-3-phenyloxirane-2-carboxylate (PubChem CID 10104867) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is butyl (2S,3R)-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3R)-3-phenyloxirane-2-carboxylate
PubChem CID10104867
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebutyl (2S,3R)-3-phenyloxirane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-9-15-13(14)12-11(16-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12+/m1/s1
InChIKeyXERWUWMCTGEKCR-NEPJUHHUSA-N
XLogP2.47
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
butyl (2R,4S,6S)-4-chloro-6-phenyloxane-2-carboxylate
CID 102148590
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 54511223
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The IUPAC name of butyl (2S,3R)-3-phenyloxirane-2-carboxylate (CID 10104867) is butyl (2S,3R)-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The canonical SMILES for butyl (2S,3R)-3-phenyloxirane-2-carboxylate is CCCCOC(=O)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
The InChIKey is XERWUWMCTGEKCR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-9-15-13(14)12-11(16-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-,12+/m1/s1.
What are the key properties of butyl (2S,3R)-3-phenyloxirane-2-carboxylate?
butyl (2S,3R)-3-phenyloxirane-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 10104867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).