tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate

C12H16ClNO3 — CID 117236586

IUPACtert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1CO
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyFPUPXOYUWITHER-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate

tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate (PubChem CID 117236586) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
PubChem CID117236586
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nametert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1CO
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyFPUPXOYUWITHER-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461
tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate
CID 142705761
tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate
CID 91285128
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate (CID 117236586) is tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)ccc1CO.
What is the InChIKey of tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate?
The InChIKey is FPUPXOYUWITHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h4-6,15H,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate?
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate has a molecular weight of 257.72 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 117236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).