tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate

C14H21NO3 — CID 117115769

IUPACtert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
SMILESCc1cc(CO)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H21NO3/c1-9-6-11(8-16)7-12(10(9)2)15-13(17)18-14(3,4)5/h6-7,16H,8H2,1-5H3,(H,15,17)
InChIKeyDXAFEXKSIACGCJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate

tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate (PubChem CID 117115769) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
PubChem CID117115769
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
SMILESCc1cc(CO)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H21NO3/c1-9-6-11(8-16)7-12(10(9)2)15-13(17)18-14(3,4)5/h6-7,16H,8H2,1-5H3,(H,15,17)
InChIKeyDXAFEXKSIACGCJ-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
CID 117117530
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-[5-(2-aminoacetyl)-2,3-dimethylphenyl]carbamate
CID 117115554
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-(1-aminoethyl)-2,3-dimethylphenyl]carbamate
CID 117110963
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate (CID 117115769) is tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate is Cc1cc(CO)cc(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate?
The InChIKey is DXAFEXKSIACGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-6-11(8-16)7-12(10(9)2)15-13(17)18-14(3,4)5/h6-7,16H,8H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate?
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 3.14, 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-(hydroxymethyl)-2,3-dimethylphenyl]carbamate is sourced from PubChem (CID 117115769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).