1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid

C13H14N2O4 — CID 71579225

IUPAC1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CCC(NCc2cccnc2)(C(=O)O)C1
InChIInChI=1S/C13H14N2O4/c16-11(17)10-3-4-13(6-10,12(18)19)15-8-9-2-1-5-14-7-9/h1-3,5,7,15H,4,6,8H2,(H,16,17)(H,18,19)
InChIKeyBSCDLYOFWDFMAT-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.80
Rot. Bonds5

About 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid

1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid (PubChem CID 71579225) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid
PubChem CID71579225
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CCC(NCc2cccnc2)(C(=O)O)C1
InChIInChI=1S/C13H14N2O4/c16-11(17)10-3-4-13(6-10,12(18)19)15-8-9-2-1-5-14-7-9/h1-3,5,7,15H,4,6,8H2,(H,16,17)(H,18,19)
InChIKeyBSCDLYOFWDFMAT-UHFFFAOYSA-N
XLogP0.80
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
1-benzyl-4-(pyridin-3-ylmethylamino)piperidine-4-carboxylic acid
CID 71564992
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825
(pyridin-3-ylmethylamino)carbamic acid
CID 154450692
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
2-[1-(pyridin-3-ylmethylamino)cyclobutyl]ethanol
CID 115673926
CID 66868100
CID 66868100
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid (CID 71579225) is 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid is O=C(O)C1=CCC(NCc2cccnc2)(C(=O)O)C1.
What is the InChIKey of 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid?
The InChIKey is BSCDLYOFWDFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(17)10-3-4-13(6-10,12(18)19)15-8-9-2-1-5-14-7-9/h1-3,5,7,15H,4,6,8H2,(H,16,17)(H,18,19).
What are the key properties of 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid?
1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 71579225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).