tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate

C14H20BrNO3 — CID 97114211

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyWHWUXGXKXNAINU-GFCCVEGCSA-N
MW330.22 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 97114211) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID97114211
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyWHWUXGXKXNAINU-GFCCVEGCSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate (CID 97114211) is tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is WHWUXGXKXNAINU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 330.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 97114211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).