methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate

C12H16N2O4 — CID 122230063

IUPACmethyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate
SMILESCOC(=O)NN(C(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16N2O4/c1-8-5-6-10(7-9(8)2)14(12(16)18-4)13-11(15)17-3/h5-7H,1-4H3,(H,13,15)
InChIKeyBLVSSGFQAVYTLO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.15
Rot. Bonds1

About methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate

methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate (PubChem CID 122230063) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate
PubChem CID122230063
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate
SMILESCOC(=O)NN(C(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16N2O4/c1-8-5-6-10(7-9(8)2)14(12(16)18-4)13-11(15)17-3/h5-7H,1-4H3,(H,13,15)
InChIKeyBLVSSGFQAVYTLO-UHFFFAOYSA-N
XLogP2.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, (4-butylphenyl)-, methyl ester
CID 2169720
1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one
CID 11735829
Methyl(2,3-dimethylphenyl)carbamate
CID 282151
ethyl N-(ethoxycarbonylamino)-N-(2,4,6-trimethylphenyl)carbamate
CID 392316
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 11710565
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-naphthalen-2-ylcarbamate
CID 11089644
n-(4-Methylphenyl)(tert-butoxy)carbohydrazide
CID 11310610
m-Tolylhydrazincarbonsaure
CID 129639861
tert-butyl N-aminocarbamate;tert-butyl N-amino-N-[4-(trifluoromethyl)phenyl]carbamate
CID 69151771
tert-butyl N-amino-N-[3-propyl-4-(trifluoromethyl)phenyl]carbamate
CID 69925070
tert-butyl N-amino-N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate
CID 69925311
tert-butyl N-amino-N-[3-ethyl-4-(trifluoromethyl)phenyl]carbamate
CID 69925652

Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate?
The IUPAC name of methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate (CID 122230063) is methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate.
What is the SMILES notation for methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate?
The canonical SMILES for methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate is COC(=O)NN(C(=O)OC)c1ccc(C)c(C)c1.
What is the InChIKey of methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate?
The InChIKey is BLVSSGFQAVYTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-5-6-10(7-9(8)2)14(12(16)18-4)13-11(15)17-3/h5-7H,1-4H3,(H,13,15).
What are the key properties of methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate?
methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate has a molecular weight of 252.27 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dimethylphenyl)-N-(methoxycarbonylamino)carbamate is sourced from PubChem (CID 122230063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).