tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate

C13H18BrNO3 — CID 116860949

IUPACtert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)
InChIKeySDRZSNGNUGHJPW-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate (PubChem CID 116860949) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate
PubChem CID116860949
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Nametert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)
InChIKeySDRZSNGNUGHJPW-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 7016461
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
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tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
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tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
N-Boc-DL-phenylalaninol
CID 545866
tert-Butyl (2-hydroxy-1-phenylethyl)carbamate
CID 5050210
(S)-2-((N-tert-Butoxycarbonyl)amino)-2-phenylethanol
CID 7016462
tert-butyl N-[(1S,2S)-3-hydroxy-2-methyl-1-phenylpropyl]carbamate
CID 102153759
(2S)-3-(2-bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid
CID 2734475
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
CID 12194286
4-(4-Bromophenyl)-1,3-oxazolidin-2-one
CID 12793541
2-(3-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid
CID 20823784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate (CID 116860949) is tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1ccccc1Br.
What is the InChIKey of tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is SDRZSNGNUGHJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 316.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 116860949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).