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

C15H21N3O3 — CID 102892289

IUPAC2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCCOc1cc(N2CC3CCCC3C2C(=O)O)ncn1
InChIInChI=1S/C15H21N3O3/c1-2-6-21-13-7-12(16-9-17-13)18-8-10-4-3-5-11(10)14(18)15(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,19,20)
InChIKeyIKDJPSQTNJEMNM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds5

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

2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892289) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892289
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCCOc1cc(N2CC3CCCC3C2C(=O)O)ncn1
InChIInChI=1S/C15H21N3O3/c1-2-6-21-13-7-12(16-9-17-13)18-8-10-4-3-5-11(10)14(18)15(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,19,20)
InChIKeyIKDJPSQTNJEMNM-UHFFFAOYSA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-propoxypyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
CID 66333388
2-[1-(6-propoxypyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 66331557
2-(4-carbamoyl-6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892397
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-[1-(6-propoxypyrimidin-4-yl)piperidin-3-yl]ethanamine
CID 66331369
[4-methyl-1-(6-propoxypyrimidin-4-yl)piperazin-2-yl]methanamine
CID 80506286
[1-(6-propoxypyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 66334205
2-(6-carbamoylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892219
1-(6-propoxypyrimidin-4-yl)piperidin-3-amine
CID 66333796
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-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
CID 114239764
2-(5-chloro-2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892223

Frequently Asked Questions

What is the IUPAC name of 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892289) is 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCCOc1cc(N2CC3CCCC3C2C(=O)O)ncn1.
What is the InChIKey of 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is IKDJPSQTNJEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-6-21-13-7-12(16-9-17-13)18-8-10-4-3-5-11(10)14(18)15(19)20/h7,9-11,14H,2-6,8H2,1H3,(H,19,20).
What are the key properties of 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).