tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate

C14H19BrClNO2 — CID 162342831

IUPACtert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyVZEYTURJEBWNJG-LBPRGKRZSA-N
MW348.67 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate

tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate (PubChem CID 162342831) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
PubChem CID162342831
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Nametert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyVZEYTURJEBWNJG-LBPRGKRZSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate 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 N-[1-[1-(2,4-dichlorophenyl)propylamino]propan-2-yl]carbamate
CID 107247740
(3R)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7023305
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
1-(2-bromo-4-chlorophenyl)-N-ethylpropan-1-amine
CID 107991741
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
tert-butyl N-[4-[1-(4-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107247097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate (CID 162342831) is tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate?
The InChIKey is VZEYTURJEBWNJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate?
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate has a molecular weight of 348.67 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate is sourced from PubChem (CID 162342831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).