2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide

C14H17NO3 — CID 135886600

IUPAC2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
SMILESC=C(C(=O)N(C)C)[C@H]1O[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-9(14(16)15(2)3)12-13(18-12)10-5-7-11(17-4)8-6-10/h5-8,12-13H,1H2,2-4H3/t12-,13+/m1/s1
InChIKeyGZZYFDAUBFSOFH-OLZOCXBDSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds4

About 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide

2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 135886600) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
PubChem CID135886600
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
SMILESC=C(C(=O)N(C)C)[C@H]1O[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-9(14(16)15(2)3)12-13(18-12)10-5-7-11(17-4)8-6-10/h5-8,12-13H,1H2,2-4H3/t12-,13+/m1/s1
InChIKeyGZZYFDAUBFSOFH-OLZOCXBDSA-N
XLogP1.78
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 54511223
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide (CID 135886600) is 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide is C=C(C(=O)N(C)C)[C@H]1O[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is GZZYFDAUBFSOFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(14(16)15(2)3)12-13(18-12)10-5-7-11(17-4)8-6-10/h5-8,12-13H,1H2,2-4H3/t12-,13+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide?
2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 135886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).