1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone

C15H19NO2 — CID 11086043

IUPAC1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)[C@@H]1/C=C/COCc1ccccc1
InChIInChI=1S/C15H19NO2/c1-12-15(16(12)13(2)17)9-6-10-18-11-14-7-4-3-5-8-14/h3-9,12,15H,10-11H2,1-2H3/b9-6+/t12-,15+,16?/m1/s1
InChIKeyPRCFAJPRIFDGNZ-BKHQHPRLSA-N
MW245.32 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone

1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone (PubChem CID 11086043) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone
PubChem CID11086043
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)[C@@H]1/C=C/COCc1ccccc1
InChIInChI=1S/C15H19NO2/c1-12-15(16(12)13(2)17)9-6-10-18-11-14-7-4-3-5-8-14/h3-9,12,15H,10-11H2,1-2H3/b9-6+/t12-,15+,16?/m1/s1
InChIKeyPRCFAJPRIFDGNZ-BKHQHPRLSA-N
XLogP2.38
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
4-[(E)-3-phenylmethoxyprop-1-enyl]piperidine-1-carboxylic acid
CID 67778513
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
acetic acid;phenylmethoxymethylbenzene
CID 175214238
1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
4-phenylmethoxybut-2-enal
CID 56616610
5-phenylmethoxypent-3-enal
CID 54324259
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 143599210
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
CID 54578512

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone (CID 11086043) is 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone is CC(=O)N1[C@H](C)[C@@H]1/C=C/COCc1ccccc1.
What is the InChIKey of 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone?
The InChIKey is PRCFAJPRIFDGNZ-BKHQHPRLSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12-15(16(12)13(2)17)9-6-10-18-11-14-7-4-3-5-8-14/h3-9,12,15H,10-11H2,1-2H3/b9-6+/t12-,15+,16?/m1/s1.
What are the key properties of 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone?
1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone has a molecular weight of 245.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-methyl-3-[(E)-3-phenylmethoxyprop-1-enyl]aziridin-1-yl]ethanone is sourced from PubChem (CID 11086043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).