2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H16ClN3O3 — CID 102892223

IUPAC2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CC3CCCC3C2C(=O)O)n1
InChIInChI=1S/C13H16ClN3O3/c1-20-13-15-5-9(14)11(16-13)17-6-7-3-2-4-8(7)10(17)12(18)19/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)
InChIKeyZWYHEYGJFPVXRZ-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.83
Rot. Bonds3

About 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892223) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892223
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CC3CCCC3C2C(=O)O)n1
InChIInChI=1S/C13H16ClN3O3/c1-20-13-15-5-9(14)11(16-13)17-6-7-3-2-4-8(7)10(17)12(18)19/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)
InChIKeyZWYHEYGJFPVXRZ-UHFFFAOYSA-N
XLogP1.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxypyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 80758705
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
trans-(1R,2R)-2-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 129447539
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892137
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxamide
CID 133366062
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-ol
CID 80711574
[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
CID 80710491
(3aR,7aS)-2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80758287
2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 136865958
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80747251
2-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 80753257
2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892289

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892223) is 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1ncc(Cl)c(N2CC3CCCC3C2C(=O)O)n1.
What is the InChIKey of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZWYHEYGJFPVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-20-13-15-5-9(14)11(16-13)17-6-7-3-2-4-8(7)10(17)12(18)19/h5,7-8,10H,2-4,6H2,1H3,(H,18,19).
What are the key properties of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).