tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate

C13H19N3O4 — CID 86597246

IUPACtert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
SMILESCONC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)15-10-7-5-9(6-8-10)14-11(17)16-19-4/h5-8H,1-4H3,(H,15,18)(H2,14,16,17)
InChIKeyUNZYWGIXVVCSAX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate

tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate (PubChem CID 86597246) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
PubChem CID86597246
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
SMILESCONC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)15-10-7-5-9(6-8-10)14-11(17)16-19-4/h5-8H,1-4H3,(H,15,18)(H2,14,16,17)
InChIKeyUNZYWGIXVVCSAX-UHFFFAOYSA-N
XLogP2.72
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
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prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
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tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate (CID 86597246) is tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate is CONC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate?
The InChIKey is UNZYWGIXVVCSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)15-10-7-5-9(6-8-10)14-11(17)16-19-4/h5-8H,1-4H3,(H,15,18)(H2,14,16,17).
What are the key properties of tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate?
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate is sourced from PubChem (CID 86597246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).