[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone

C18H19NO — CID 101178309

IUPAC[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
SMILESCC1(C)[C@@H](C(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-18(2)17(16(20)15-11-7-4-8-12-15)19(18)13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3/t17-,19?/m1/s1
InChIKeyOFJQYBSDBQVEPL-DUSLRRAJSA-N
MW265.36 g/mol
LogP3.53
Rot. Bonds4

About [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone

[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone (PubChem CID 101178309) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
PubChem CID101178309
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
SMILESCC1(C)[C@@H](C(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-18(2)17(16(20)15-11-7-4-8-12-15)19(18)13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3/t17-,19?/m1/s1
InChIKeyOFJQYBSDBQVEPL-DUSLRRAJSA-N
XLogP3.53
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.53
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

(1-benzyl-3,3-dimethylpyrrolidin-2-yl)-phenylmethanone
CID 42599284
(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
CID 102325570
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
CID 66936378
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone (CID 101178309) is [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone is CC1(C)[C@@H](C(=O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone?
The InChIKey is OFJQYBSDBQVEPL-DUSLRRAJSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2)17(16(20)15-11-7-4-8-12-15)19(18)13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3/t17-,19?/m1/s1.
What are the key properties of [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone?
[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone has a molecular weight of 265.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 101178309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).