tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate

C13H19N3O4 — CID 139291338

IUPACtert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(CON)cc1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-15-11(17)10-6-4-9(5-7-10)8-19-14/h4-7H,8,14H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyRWVVYZWUUACHQR-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.25
Rot. Bonds3

About tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate

tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate (PubChem CID 139291338) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
PubChem CID139291338
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(CON)cc1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-15-11(17)10-6-4-9(5-7-10)8-19-14/h4-7H,8,14H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyRWVVYZWUUACHQR-UHFFFAOYSA-N
XLogP1.25
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(3-amino-4-hydroxybenzoyl)amino]carbamate
CID 67765806
tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate
CID 59479138
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
CID 123502017
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
4-ethyl-N'-[1-[(2-methylpropan-2-yl)oxy]ethenyl]benzohydrazide
CID 89153390
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
CID 141383624
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
N-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 138647840
tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 58794955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate (CID 139291338) is tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(CON)cc1.
What is the InChIKey of tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate?
The InChIKey is RWVVYZWUUACHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-15-11(17)10-6-4-9(5-7-10)8-19-14/h4-7H,8,14H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate?
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate has a molecular weight of 281.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate is sourced from PubChem (CID 139291338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).