tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate

C12H16ClNO3 — CID 135396493

IUPACtert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(O)c1Cl
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-7-8-5-4-6-9(15)10(8)13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyHLATZDOKEFOOHT-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate

tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate (PubChem CID 135396493) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
PubChem CID135396493
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nametert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(O)c1Cl
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-7-8-5-4-6-9(15)10(8)13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyHLATZDOKEFOOHT-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
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tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
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3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
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tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
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CID 139593308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate (CID 135396493) is tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(O)c1Cl.
What is the InChIKey of tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate?
The InChIKey is HLATZDOKEFOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-7-8-5-4-6-9(15)10(8)13/h4-6,15H,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate?
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate has a molecular weight of 257.72 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 135396493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).