(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid

C11H12O3 — CID 163625725

IUPAC(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
SMILESC[C@@]1(c2ccccc2)O[C@]1(C)C(=O)O
InChIInChI=1S/C11H12O3/c1-10(8-6-4-3-5-7-8)11(2,14-10)9(12)13/h3-7H,1-2H3,(H,12,13)/t10-,11+/m0/s1
InChIKeyHRVNPJDYVCWZFF-WDEREUQCSA-N
MW192.21 g/mol
LogP1.78
Rot. Bonds2

About (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid

(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid (PubChem CID 163625725) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
PubChem CID163625725
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
SMILESC[C@@]1(c2ccccc2)O[C@]1(C)C(=O)O
InChIInChI=1S/C11H12O3/c1-10(8-6-4-3-5-7-8)11(2,14-10)9(12)13/h3-7H,1-2H3,(H,12,13)/t10-,11+/m0/s1
InChIKeyHRVNPJDYVCWZFF-WDEREUQCSA-N
XLogP1.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.78
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

N,N-diethyl-2,3-dimethyl-3-phenyloxirane-2-carboxamide
CID 85424074
(2-methyl-3,3-diphenyloxiran-2-yl)-phenylmethanone
CID 15402871
[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886
[(2R,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methanol
CID 101403804
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
CID 102173659
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
CID 101205767
CID 101205767
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid (CID 163625725) is (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid is C[C@@]1(c2ccccc2)O[C@]1(C)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid?
The InChIKey is HRVNPJDYVCWZFF-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12O3/c1-10(8-6-4-3-5-7-8)11(2,14-10)9(12)13/h3-7H,1-2H3,(H,12,13)/t10-,11+/m0/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid?
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid is sourced from PubChem (CID 163625725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).