tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate

C13H18BrNO3 — CID 124518156

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyQFKIGDYLKNXDFN-LLVKDONJSA-N
MW316.19 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate (PubChem CID 124518156) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
PubChem CID124518156
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyQFKIGDYLKNXDFN-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate (CID 124518156) is tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is QFKIGDYLKNXDFN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)15-11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(4-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-[(1S)-1-(4-bromophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 124518156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).