methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate

C13H15FN2O3 — CID 115452631

IUPACmethyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)C1(CN)CC1
InChIInChI=1S/C13H15FN2O3/c1-19-11(17)9-6-8(14)2-3-10(9)16-12(18)13(7-15)4-5-13/h2-3,6H,4-5,7,15H2,1H3,(H,16,18)
InChIKeyASNLKFDVQXDWQG-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate

methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate (PubChem CID 115452631) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
PubChem CID115452631
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)C1(CN)CC1
InChIInChI=1S/C13H15FN2O3/c1-19-11(17)9-6-8(14)2-3-10(9)16-12(18)13(7-15)4-5-13/h2-3,6H,4-5,7,15H2,1H3,(H,16,18)
InChIKeyASNLKFDVQXDWQG-UHFFFAOYSA-N
XLogP1.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
CID 113312903
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-5-fluorobenzoate
CID 81179732
1-(aminomethyl)-N-(2,4-difluorophenyl)cyclobutane-1-carboxamide
CID 80586877
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
1-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-4-methylcyclohexane-1-carboxamide
CID 115441980
1-(aminomethyl)-N-(2-cyano-4-fluorophenyl)cyclopropane-1-carboxamide
CID 82016106
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
1-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674013
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
CID 65464443
methyl 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-methylbenzoate
CID 115447650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate (CID 115452631) is methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC(=O)C1(CN)CC1.
What is the InChIKey of methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate?
The InChIKey is ASNLKFDVQXDWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-19-11(17)9-6-8(14)2-3-10(9)16-12(18)13(7-15)4-5-13/h2-3,6H,4-5,7,15H2,1H3,(H,16,18).
What are the key properties of methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate?
methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate has a molecular weight of 266.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 115452631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).