tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate

C15H21NO2 — CID 101000098

IUPACtert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-11(12-8-6-5-7-9-12)16-10-13(16)14(17)18-15(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13?,16?/m0/s1
InChIKeyOXPIFXGIYXYADH-XOMBGVMMSA-N
MW247.34 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate

tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate (PubChem CID 101000098) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
PubChem CID101000098
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-11(12-8-6-5-7-9-12)16-10-13(16)14(17)18-15(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13?,16?/m0/s1
InChIKeyOXPIFXGIYXYADH-XOMBGVMMSA-N
XLogP2.77
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
(2R)-N-methoxy-N-methyl-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide
CID 102402921
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
CID 101000099
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
CID 162050309
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate
CID 164684956
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate (CID 101000098) is tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate is C[C@@H](c1ccccc1)N1CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate?
The InChIKey is OXPIFXGIYXYADH-XOMBGVMMSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(12-8-6-5-7-9-12)16-10-13(16)14(17)18-15(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13?,16?/m0/s1.
What are the key properties of tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate?
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate is sourced from PubChem (CID 101000098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).