methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate

C14H15NO3 — CID 102297117

IUPACmethyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
SMILESC#CCN1C(C(=O)OC)C1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO3/c1-4-9-15-12(13(15)14(16)18-3)10-5-7-11(17-2)8-6-10/h1,5-8,12-13H,9H2,2-3H3
InChIKeyUZZYMESIEPZTEP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate

methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate (PubChem CID 102297117) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
PubChem CID102297117
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
SMILESC#CCN1C(C(=O)OC)C1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO3/c1-4-9-15-12(13(15)14(16)18-3)10-5-7-11(17-2)8-6-10/h1,5-8,12-13H,9H2,2-3H3
InChIKeyUZZYMESIEPZTEP-UHFFFAOYSA-N
XLogP1.23
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
methyl (2R,4R,5R)-1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methoxyphenyl)-3-phenylimidazolidine-4-carboxylate
CID 122209072
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
CID 10831373
4-(4-methoxyphenyl)-1-prop-2-ynylpiperidin-3-ol
CID 3231134
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
N-[1-(4-methoxyphenyl)propyl]-2-(prop-2-ynylamino)acetamide
CID 112722340
dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 174326111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate (CID 102297117) is methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate is C#CCN1C(C(=O)OC)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate?
The InChIKey is UZZYMESIEPZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-9-15-12(13(15)14(16)18-3)10-5-7-11(17-2)8-6-10/h1,5-8,12-13H,9H2,2-3H3.
What are the key properties of methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate?
methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate is sourced from PubChem (CID 102297117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).