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

C14H20BrNO3 — CID 170565111

IUPACtert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-9(16-13(18)19-14(2,3)4)12(17)10-5-7-11(15)8-6-10/h5-9,12,17H,1-4H3,(H,16,18)/t9-,12-/m1/s1
InChIKeyYBDRDRQTMDZILY-BXKDBHETSA-N
MW330.22 g/mol
LogP3.40
Rot. Bonds3

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

tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 170565111) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID170565111
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nametert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-9(16-13(18)19-14(2,3)4)12(17)10-5-7-11(15)8-6-10/h5-9,12,17H,1-4H3,(H,16,18)/t9-,12-/m1/s1
InChIKeyYBDRDRQTMDZILY-BXKDBHETSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
N-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-hydroxy-2-methylpropanamide
CID 119035408
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
CID 139123161
methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
CID 134835900
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate (CID 170565111) is tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is YBDRDRQTMDZILY-BXKDBHETSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(16-13(18)19-14(2,3)4)12(17)10-5-7-11(15)8-6-10/h5-9,12,17H,1-4H3,(H,16,18)/t9-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 330.22 g/mol, XLogP of 3.40, 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,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 170565111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).