tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate

C14H19Br2NO2 — CID 86314467

IUPACtert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCBr)c1ccc(Br)cc1
InChIInChI=1S/C14H19Br2NO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyUAPISCZVBFRXLT-LBPRGKRZSA-N
MW393.12 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate

tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate (PubChem CID 86314467) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate
PubChem CID86314467
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Nametert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCBr)c1ccc(Br)cc1
InChIInChI=1S/C14H19Br2NO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyUAPISCZVBFRXLT-LBPRGKRZSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 10064926
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
tert-Butyl 4-(bromomethyl)benzylcarbamate
CID 23447255
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
tert-Butyl (1-(4-bromophenyl)cyclobutyl)carbamate
CID 52988051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate (CID 86314467) is tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCBr)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate?
The InChIKey is UAPISCZVBFRXLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate?
tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate has a molecular weight of 393.12 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate is sourced from PubChem (CID 86314467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).