1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one

C21H25NO — CID 101178317

IUPAC1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO/c1-3-4-15-19(23)21-20(18-13-9-6-10-14-18)22(21)16(2)17-11-7-5-8-12-17/h5-14,16,20-21H,3-4,15H2,1-2H3/t16-,20-,21+,22?/m0/s1
InChIKeyDQWLWMRNLZJGAC-ONKNLRSLSA-N
MW307.44 g/mol
LogP4.93
Rot. Bonds7

About 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one

1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one (PubChem CID 101178317) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
PubChem CID101178317
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO/c1-3-4-15-19(23)21-20(18-13-9-6-10-14-18)22(21)16(2)17-11-7-5-8-12-17/h5-14,16,20-21H,3-4,15H2,1-2H3/t16-,20-,21+,22?/m0/s1
InChIKeyDQWLWMRNLZJGAC-ONKNLRSLSA-N
XLogP4.93
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
CID 11783983
1-[(2S,3S)-3-phenyl(118O)oxiran-2-yl]pentan-1-one
CID 135952392
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
cumene;octanoic acid
CID 174815768
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
1,1-diphenylheptane-2,3-dione
CID 91366736
3-phenylbutyl pentanoate
CID 101292557
benzhydryl hexacosanoate
CID 23119643
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] 2-methylpropanoate
CID 67705047
N-[6-(1-phenylethylamino)pyridazin-3-yl]pentanamide
CID 113041159
(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one
CID 16655982

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one?
The IUPAC name of 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one (CID 101178317) is 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one is CCCCC(=O)[C@@H]1[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one?
The InChIKey is DQWLWMRNLZJGAC-ONKNLRSLSA-N. The full InChI is InChI=1S/C21H25NO/c1-3-4-15-19(23)21-20(18-13-9-6-10-14-18)22(21)16(2)17-11-7-5-8-12-17/h5-14,16,20-21H,3-4,15H2,1-2H3/t16-,20-,21+,22?/m0/s1.
What are the key properties of 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one?
1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one is sourced from PubChem (CID 101178317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).