tert-butyl 2-amino-6-(hydroxymethyl)benzoate

C12H17NO3 — CID 133061882

IUPACtert-butyl 2-amino-6-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(N)cccc1CO
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-6,14H,7,13H2,1-3H3
InChIKeyQZFQTFNTCWUXHB-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 2-amino-6-(hydroxymethyl)benzoate

tert-butyl 2-amino-6-(hydroxymethyl)benzoate (PubChem CID 133061882) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 2-amino-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-(hydroxymethyl)benzoate
PubChem CID133061882
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 2-amino-6-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(N)cccc1CO
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-6,14H,7,13H2,1-3H3
InChIKeyQZFQTFNTCWUXHB-UHFFFAOYSA-N
XLogP1.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol
CID 158096212
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 133061351
tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate
CID 15643968
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-(hydroxymethyl)benzoate?
The IUPAC name of tert-butyl 2-amino-6-(hydroxymethyl)benzoate (CID 133061882) is tert-butyl 2-amino-6-(hydroxymethyl)benzoate.
What is the SMILES notation for tert-butyl 2-amino-6-(hydroxymethyl)benzoate?
The canonical SMILES for tert-butyl 2-amino-6-(hydroxymethyl)benzoate is CC(C)(C)OC(=O)c1c(N)cccc1CO.
What is the InChIKey of tert-butyl 2-amino-6-(hydroxymethyl)benzoate?
The InChIKey is QZFQTFNTCWUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-6,14H,7,13H2,1-3H3.
What are the key properties of tert-butyl 2-amino-6-(hydroxymethyl)benzoate?
tert-butyl 2-amino-6-(hydroxymethyl)benzoate has a molecular weight of 223.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 133061882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).