tert-butyl 1-benzylaziridine-2-carboxylate

C14H19NO2 — CID 14666509

IUPACtert-butyl 1-benzylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-10-15(12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyOIGMMPSHJAIZIX-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 1-benzylaziridine-2-carboxylate

tert-butyl 1-benzylaziridine-2-carboxylate (PubChem CID 14666509) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl 1-benzylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzylaziridine-2-carboxylate
PubChem CID14666509
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl 1-benzylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-10-15(12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyOIGMMPSHJAIZIX-UHFFFAOYSA-N
XLogP2.21
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
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

tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
CID 167976398
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 124925235
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 85358726
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzylaziridine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzylaziridine-2-carboxylate (CID 14666509) is tert-butyl 1-benzylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzylaziridine-2-carboxylate is CC(C)(C)OC(=O)C1CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzylaziridine-2-carboxylate?
The InChIKey is OIGMMPSHJAIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-10-15(12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of tert-butyl 1-benzylaziridine-2-carboxylate?
tert-butyl 1-benzylaziridine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzylaziridine-2-carboxylate is sourced from PubChem (CID 14666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).