2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate

C14H19NO4 — CID 54511223

IUPAC2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc(C2OC2C(=O)OCCN(C)C)cc1
InChIInChI=1S/C14H19NO4/c1-15(2)8-9-18-14(16)13-12(19-13)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3
InChIKeyYJGKDMVBTIPMSN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.24
Rot. Bonds6

About 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate

2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 54511223) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID54511223
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc(C2OC2C(=O)OCCN(C)C)cc1
InChIInChI=1S/C14H19NO4/c1-15(2)8-9-18-14(16)13-12(19-13)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3
InChIKeyYJGKDMVBTIPMSN-UHFFFAOYSA-N
XLogP1.24
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
CID 135886600
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
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
ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 54511223) is 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate is COc1ccc(C2OC2C(=O)OCCN(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is YJGKDMVBTIPMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(2)8-9-18-14(16)13-12(19-13)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate?
2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 54511223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).