tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate

C13H18BrNO2 — CID 52987808

IUPACtert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyKECPRZHCNCDSET-SECBINFHSA-N
MW300.20 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate (PubChem CID 52987808) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
PubChem CID52987808
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyKECPRZHCNCDSET-SECBINFHSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate (CID 52987808) is tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate?
The InChIKey is KECPRZHCNCDSET-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate has a molecular weight of 300.20 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 52987808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).