methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate

C13H16N2O3 — CID 65466652

IUPACmethyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2(N)CC2)cc1
InChIInChI=1S/C13H16N2O3/c1-18-11(16)10-4-2-9(3-5-10)8-15-12(17)13(14)6-7-13/h2-5H,6-8,14H2,1H3,(H,15,17)
InChIKeyLIKAPYMHJYUJCO-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.58
Rot. Bonds4

About methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate

methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate (PubChem CID 65466652) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
PubChem CID65466652
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2(N)CC2)cc1
InChIInChI=1S/C13H16N2O3/c1-18-11(16)10-4-2-9(3-5-10)8-15-12(17)13(14)6-7-13/h2-5H,6-8,14H2,1H3,(H,15,17)
InChIKeyLIKAPYMHJYUJCO-UHFFFAOYSA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[[(1-methylcyclopropyl)methylamino]methyl]benzoate
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4-[[(1-aminocyclohexanecarbonyl)amino]methyl]-N-methylbenzamide;hydrochloride
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1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
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methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
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methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
CID 108895262
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683
methyl 4-[[(4-aminooxolane-3-carbonyl)amino]methyl]benzoate
CID 66237277
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
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1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate (CID 65466652) is methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2(N)CC2)cc1.
What is the InChIKey of methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate?
The InChIKey is LIKAPYMHJYUJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-11(16)10-4-2-9(3-5-10)8-15-12(17)13(14)6-7-13/h2-5H,6-8,14H2,1H3,(H,15,17).
What are the key properties of methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate?
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate has a molecular weight of 248.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate is sourced from PubChem (CID 65466652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).