tert-butyl 4-[amino(dihydroxy)methyl]benzoate

C12H17NO4 — CID 144609982

IUPACtert-butyl 4-[amino(dihydroxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)(O)O)cc1
InChIInChI=1S/C12H17NO4/c1-11(2,3)17-10(14)8-4-6-9(7-5-8)12(13,15)16/h4-7,15-16H,13H2,1-3H3
InChIKeyNVWTVYWXCCHTTL-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.70
Rot. Bonds2

About tert-butyl 4-[amino(dihydroxy)methyl]benzoate

tert-butyl 4-[amino(dihydroxy)methyl]benzoate (PubChem CID 144609982) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl 4-[amino(dihydroxy)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[amino(dihydroxy)methyl]benzoate
PubChem CID144609982
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nametert-butyl 4-[amino(dihydroxy)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(N)(O)O)cc1
InChIInChI=1S/C12H17NO4/c1-11(2,3)17-10(14)8-4-6-9(7-5-8)12(13,15)16/h4-7,15-16H,13H2,1-3H3
InChIKeyNVWTVYWXCCHTTL-UHFFFAOYSA-N
XLogP0.70
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
CID 162139404
CID 162139404
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
CID 54165322
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-isocyanobenzoate
CID 91619162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino(dihydroxy)methyl]benzoate?
The IUPAC name of tert-butyl 4-[amino(dihydroxy)methyl]benzoate (CID 144609982) is tert-butyl 4-[amino(dihydroxy)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[amino(dihydroxy)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[amino(dihydroxy)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(N)(O)O)cc1.
What is the InChIKey of tert-butyl 4-[amino(dihydroxy)methyl]benzoate?
The InChIKey is NVWTVYWXCCHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-11(2,3)17-10(14)8-4-6-9(7-5-8)12(13,15)16/h4-7,15-16H,13H2,1-3H3.
What are the key properties of tert-butyl 4-[amino(dihydroxy)methyl]benzoate?
tert-butyl 4-[amino(dihydroxy)methyl]benzoate has a molecular weight of 239.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino(dihydroxy)methyl]benzoate is sourced from PubChem (CID 144609982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).