[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone

C16H15NO — CID 6348954

IUPAC[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCN1[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C16H15NO/c1-17-14(12-8-4-2-5-9-12)15(17)16(18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15+,17?/m1/s1
InChIKeyNNCVFQYJJLNXGD-CKDQBVIESA-N
MW237.30 g/mol
LogP2.92
Rot. Bonds3

About [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone

[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone (PubChem CID 6348954) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
PubChem CID6348954
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCN1[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C16H15NO/c1-17-14(12-8-4-2-5-9-12)15(17)16(18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15+,17?/m1/s1
InChIKeyNNCVFQYJJLNXGD-CKDQBVIESA-N
XLogP2.92
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
CID 6562139
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
[(2S,3S)-1-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-phenylmethanone
CID 101353476
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
[(2S,3S)-1-tert-butyl-3-methylaziridin-2-yl]-phenylmethanone
CID 134877280
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone (CID 6348954) is [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone is CN1[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone?
The InChIKey is NNCVFQYJJLNXGD-CKDQBVIESA-N. The full InChI is InChI=1S/C16H15NO/c1-17-14(12-8-4-2-5-9-12)15(17)16(18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15+,17?/m1/s1.
What are the key properties of [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone?
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone has a molecular weight of 237.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 6348954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).