3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid

C13H16N2O4 — CID 115453354

IUPAC3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(CN)CC1
InChIInChI=1S/C13H16N2O4/c1-19-10-3-2-8(11(16)17)6-9(10)15-12(18)13(7-14)4-5-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyAWNFTKOWFLXHTM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.07
Rot. Bonds5

About 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid

3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid (PubChem CID 115453354) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
PubChem CID115453354
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(CN)CC1
InChIInChI=1S/C13H16N2O4/c1-19-10-3-2-8(11(16)17)6-9(10)15-12(18)13(7-14)4-5-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyAWNFTKOWFLXHTM-UHFFFAOYSA-N
XLogP1.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methoxybenzamide
CID 115434921
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
CID 107813532
1-(aminomethyl)-N-(2-methoxy-4,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 115182516
3-[(1-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 63744800
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81452306
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
1-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115452599
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid (CID 115453354) is 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)C1(CN)CC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The InChIKey is AWNFTKOWFLXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-10-3-2-8(11(16)17)6-9(10)15-12(18)13(7-14)4-5-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).