tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate

C12H17N3O4 — CID 67765806

IUPACtert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-14-10(17)7-4-5-9(16)8(13)6-7/h4-6,16H,13H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyJXIUWJRJDILRGL-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate

tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate (PubChem CID 67765806) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
PubChem CID67765806
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nametert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-14-10(17)7-4-5-9(16)8(13)6-7/h4-6,16H,13H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyJXIUWJRJDILRGL-UHFFFAOYSA-N
XLogP1.14
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
CID 102739374
3-amino-4-hydroxybenzohydrazide;dihydrochloride
CID 22411252
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
tert-butyl N-(quinoline-6-carbonylamino)carbamate
CID 155213246
tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate
CID 122621219
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
3-amino-4-hydroxybenzoic acid
CID 161134080
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
CID 123502017
3-amino-N-(3-amino-4-hydroxyphenyl)-4-hydroxybenzamide
CID 142370763
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
CID 118443977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate (CID 67765806) is tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(O)c(N)c1.
What is the InChIKey of tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate?
The InChIKey is JXIUWJRJDILRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-14-10(17)7-4-5-9(16)8(13)6-7/h4-6,16H,13H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate?
tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate has a molecular weight of 267.28 g/mol, XLogP of 1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate is sourced from PubChem (CID 67765806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).