tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C15H22BrNO4 — CID 170833181

IUPACtert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccccc1CBr
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)21-14(20)17-9-12(18)13(19)11-7-5-4-6-10(11)8-16/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,20)
InChIKeyJGZWAPVOKQCHLC-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170833181) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID170833181
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Nametert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccccc1CBr
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)21-14(20)17-9-12(18)13(19)11-7-5-4-6-10(11)8-16/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,20)
InChIKeyJGZWAPVOKQCHLC-UHFFFAOYSA-N
XLogP2.50
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[2,3-dihydroxy-3-(2-prop-2-enoxyphenyl)propyl]carbamate
CID 170833441
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 170833181) is tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccccc1CBr.
What is the InChIKey of tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is JGZWAPVOKQCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-15(2,3)21-14(20)17-9-12(18)13(19)11-7-5-4-6-10(11)8-16/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 360.25 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).