methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C13H18N2O4 — CID 101478873

IUPACmethyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15(14)10-7-5-6-9(8-10)11(16)18-4/h5-8H,14H2,1-4H3
InChIKeyVKOOFAUAOOFSJU-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.09
Rot. Bonds2

About methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 101478873) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID101478873
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15(14)10-7-5-6-9(8-10)11(16)18-4/h5-8H,14H2,1-4H3
InChIKeyVKOOFAUAOOFSJU-UHFFFAOYSA-N
XLogP2.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
CID 139887409
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
CID 70265363
CID 70265363
CID 159558349
CID 159558349
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
CID 174627624
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
CID 54021429
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 101478873) is methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is COC(=O)c1cccc(N(N)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is VKOOFAUAOOFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15(14)10-7-5-6-9(8-10)11(16)18-4/h5-8H,14H2,1-4H3.
What are the key properties of methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 101478873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).