tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

C15H22BrNO4 — CID 170833188

IUPACtert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1c(Br)cccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4/c1-9-10(6-5-7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20)
InChIKeyOJPCEJCNYQDIAC-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833188) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833188
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Nametert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1c(Br)cccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4/c1-9-10(6-5-7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20)
InChIKeyOJPCEJCNYQDIAC-UHFFFAOYSA-N
XLogP2.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170833188) is tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1c(Br)cccc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is OJPCEJCNYQDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-9-10(6-5-7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 360.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).