(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone

C17H17NO2 — CID 6562474

IUPAC(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C)cc1
InChIInChI=1S/C17H17NO2/c1-18-15(12-6-4-3-5-7-12)16(18)17(19)13-8-10-14(20-2)11-9-13/h3-11,15-16H,1-2H3/t15-,16-,18?/m1/s1
InChIKeyBJQIWIMEODHOEW-JNIOUFIGSA-N
MW267.33 g/mol
LogP2.93
Rot. Bonds4

About (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone

(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone (PubChem CID 6562474) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
PubChem CID6562474
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C)cc1
InChIInChI=1S/C17H17NO2/c1-18-15(12-6-4-3-5-7-12)16(18)17(19)13-8-10-14(20-2)11-9-13/h3-11,15-16H,1-2H3/t15-,16-,18?/m1/s1
InChIKeyBJQIWIMEODHOEW-JNIOUFIGSA-N
XLogP2.93
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417
2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
CID 6562139
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
CID 101197737
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone (CID 6562474) is (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone is COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone?
The InChIKey is BJQIWIMEODHOEW-JNIOUFIGSA-N. The full InChI is InChI=1S/C17H17NO2/c1-18-15(12-6-4-3-5-7-12)16(18)17(19)13-8-10-14(20-2)11-9-13/h3-11,15-16H,1-2H3/t15-,16-,18?/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone?
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone has a molecular weight of 267.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone is sourced from PubChem (CID 6562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).