tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate

C14H18ClNO2 — CID 167976398

IUPACtert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)12-9-16(12)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeyYHCBGHHJPPZNRZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate

tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate (PubChem CID 167976398) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
PubChem CID167976398
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nametert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)12-9-16(12)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeyYHCBGHHJPPZNRZ-UHFFFAOYSA-N
XLogP2.87
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate 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

tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
CID 11149464
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl 1-(ethoxymethyl)aziridine-2-carboxylate
CID 11356127
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate (CID 167976398) is tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate is CC(C)(C)OC(=O)C1CN1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate?
The InChIKey is YHCBGHHJPPZNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)12-9-16(12)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate?
tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate is sourced from PubChem (CID 167976398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).