2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one

C14H19NO — CID 10965971

IUPAC2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO/c1-10(2)14(16)13-9-15(13)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13+,15?/m1/s1
InChIKeyKMMHIQQCXBUQRT-JZHZUCMVSA-N
MW217.31 g/mol
LogP2.66
Rot. Bonds4

About 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one

2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one (PubChem CID 10965971) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
PubChem CID10965971
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO/c1-10(2)14(16)13-9-15(13)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13+,15?/m1/s1
InChIKeyKMMHIQQCXBUQRT-JZHZUCMVSA-N
XLogP2.66
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.66
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

2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
(2R)-N-methoxy-N-methyl-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide
CID 102402921
1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
CID 11783983
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-(1,3-thiazol-2-yl)methanone
CID 11128993
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one (CID 10965971) is 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one is CC(C)C(=O)[C@@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one?
The InChIKey is KMMHIQQCXBUQRT-JZHZUCMVSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)14(16)13-9-15(13)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-,13+,15?/m1/s1.
What are the key properties of 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one?
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one is sourced from PubChem (CID 10965971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).