tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate

C13H19N3O3 — CID 2982163

IUPACtert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate
SMILESCc1ccccc1NC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-9-7-5-6-8-10(9)14-11(17)15-16-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,18)(H2,14,15,17)
InChIKeyPZOVIIOCFDSEKC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate

tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate (PubChem CID 2982163) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate
PubChem CID2982163
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate
SMILESCc1ccccc1NC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-9-7-5-6-8-10(9)14-11(17)15-16-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,18)(H2,14,15,17)
InChIKeyPZOVIIOCFDSEKC-UHFFFAOYSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate (CID 2982163) is tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate is Cc1ccccc1NC(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate?
The InChIKey is PZOVIIOCFDSEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-7-5-6-8-10(9)14-11(17)15-16-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,18)(H2,14,15,17).
What are the key properties of tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate?
tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate has a molecular weight of 265.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylphenyl)carbamoylamino]carbamate is sourced from PubChem (CID 2982163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).