tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate

C13H18BrNO3 — CID 99867079

IUPACtert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-5-4-6-10(14)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyVESWBJPOZNMSFH-LLVKDONJSA-N
MW316.19 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate (PubChem CID 99867079) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
PubChem CID99867079
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Nametert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-5-4-6-10(14)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyVESWBJPOZNMSFH-LLVKDONJSA-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

tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
CID 107250353
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-2,3-dimethylbutan-2-ol
CID 113362913
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate (CID 99867079) is tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](O)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is VESWBJPOZNMSFH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-5-4-6-10(14)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(2S)-2-(3-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-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 99867079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).