2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid

C10H10O3 — CID 135891060

IUPAC2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C10H10O3/c11-9(12)6-8-10(13-8)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-,10+/m1/s1
InChIKeyYSOFBKFZDRIOPQ-SCZZXKLOSA-N
MW178.19 g/mol
LogP1.60
Rot. Bonds3

About 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid

2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid (PubChem CID 135891060) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
PubChem CID135891060
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C10H10O3/c11-9(12)6-8-10(13-8)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-,10+/m1/s1
InChIKeyYSOFBKFZDRIOPQ-SCZZXKLOSA-N
XLogP1.60
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenyloxiran-2-yl)acetamide
CID 130019466
1-phenyl-3-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 13215527
1-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 11184316
(2R,3S)-2-(chloromethyl)-3-phenyloxirane
CID 55301046
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
[(2R,3S)-3-phenyloxiran-2-yl]methanamine
CID 10964671
(2S,3R)-2-(chloromethyl)-3-phenyloxirane
CID 11052058
2-[(2R,4S,5R)-4-iodo-5-phenyloxolan-2-yl]acetic acid
CID 15441068
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
CID 131880928
CID 131880928
2-[(1S,4R,5R,7S)-2-oxo-3,4-diphenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]acetic acid
CID 134563097
ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid (CID 135891060) is 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid is O=C(O)C[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid?
The InChIKey is YSOFBKFZDRIOPQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H10O3/c11-9(12)6-8-10(13-8)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-,10+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid?
2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid has a molecular weight of 178.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid is sourced from PubChem (CID 135891060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).