methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate

C12H13FN2O3 — CID 65464443

IUPACmethyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)C1(N)CC1
InChIInChI=1S/C12H13FN2O3/c1-18-10(16)8-3-2-7(13)6-9(8)15-11(17)12(14)4-5-12/h2-3,6H,4-5,14H2,1H3,(H,15,17)
InChIKeyKIOJXCPVUSQCID-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.04
Rot. Bonds3

About methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate

methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate (PubChem CID 65464443) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
PubChem CID65464443
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)C1(N)CC1
InChIInChI=1S/C12H13FN2O3/c1-18-10(16)8-3-2-7(13)6-9(8)15-11(17)12(14)4-5-12/h2-3,6H,4-5,14H2,1H3,(H,15,17)
InChIKeyKIOJXCPVUSQCID-UHFFFAOYSA-N
XLogP1.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-aminocyclobutanecarbonyl)amino]-5-fluorobenzoate
CID 81179732
2-[(1-aminocyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 61157387
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
CID 43713810
methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
CID 115452631
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
2-[(5-fluoro-2-methoxycarbonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941976
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate (CID 65464443) is methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)C1(N)CC1.
What is the InChIKey of methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate?
The InChIKey is KIOJXCPVUSQCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-18-10(16)8-3-2-7(13)6-9(8)15-11(17)12(14)4-5-12/h2-3,6H,4-5,14H2,1H3,(H,15,17).
What are the key properties of methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate?
methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate has a molecular weight of 252.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 65464443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).