2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid

C19H25NO5 — CID 146401029

IUPAC2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(=O)C1(n2cccc2C2CCCCC2)CCCC1
InChIInChI=1S/C19H25NO5/c21-16(15(17(22)23)18(24)25)19(10-4-5-11-19)20-12-6-9-14(20)13-7-2-1-3-8-13/h6,9,12-13,15H,1-5,7-8,10-11H2,(H,22,23)(H,24,25)
InChIKeyNLPDICMBJZHYFV-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.16
Rot. Bonds6

About 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid

2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid (PubChem CID 146401029) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid
PubChem CID146401029
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(=O)C1(n2cccc2C2CCCCC2)CCCC1
InChIInChI=1S/C19H25NO5/c21-16(15(17(22)23)18(24)25)19(10-4-5-11-19)20-12-6-9-14(20)13-7-2-1-3-8-13/h6,9,12-13,15H,1-5,7-8,10-11H2,(H,22,23)(H,24,25)
InChIKeyNLPDICMBJZHYFV-UHFFFAOYSA-N
XLogP3.16
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
CID 161162510
1-(2-oxo-1-pyridinyl)cyclopentane-1-carboxylic acid
CID 82235093
1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid
CID 57113171
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-cyclohexyl-2-oxopyridine-3-carboxylic acid;hydrochloride
CID 70588854
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
3-amino-2-cyclohexylimidazo[1,2-a]pyridine-8-carboxylic acid
CID 82355931
(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone
CID 46328243
3-cyclohexylimidazo[1,2-a]pyridin-8-ol
CID 105470138

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid?
The IUPAC name of 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid (CID 146401029) is 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid.
What is the SMILES notation for 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid?
The canonical SMILES for 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid is O=C(O)C(C(=O)O)C(=O)C1(n2cccc2C2CCCCC2)CCCC1.
What is the InChIKey of 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid?
The InChIKey is NLPDICMBJZHYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c21-16(15(17(22)23)18(24)25)19(10-4-5-11-19)20-12-6-9-14(20)13-7-2-1-3-8-13/h6,9,12-13,15H,1-5,7-8,10-11H2,(H,22,23)(H,24,25).
What are the key properties of 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid?
2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid has a molecular weight of 347.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid is sourced from PubChem (CID 146401029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).