1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C22H28FNO3 — CID 130338499

IUPAC1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CC1
InChIInChI=1S/C22H28FNO3/c23-18-8-7-17(19(13-18)16-3-1-2-4-16)6-5-15-9-12-24(14-15)20(25)22(10-11-22)21(26)27/h7-8,13,15-16H,1-6,9-12,14H2,(H,26,27)
InChIKeyOUOKANMSHBZRQF-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.13
Rot. Bonds6

About 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 130338499) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID130338499
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CC1
InChIInChI=1S/C22H28FNO3/c23-18-8-7-17(19(13-18)16-3-1-2-4-16)6-5-15-9-12-24(14-15)20(25)22(10-11-22)21(26)27/h7-8,13,15-16H,1-6,9-12,14H2,(H,26,27)
InChIKeyOUOKANMSHBZRQF-UHFFFAOYSA-N
XLogP4.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3S*,4S*)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]-3-pyrrolidinecarboxylic acid
CID 72888254
1-(Isoindoline-2-carbonyl)cyclopropanecarboxylic acid
CID 62231698
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 164634332
(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 164640741
1-[1-[3-[2-(2-Cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropyl]ethanone
CID 130328371
1-[2-(2-Fluorophenyl)ethyl]-2-oxopyrrolidine-3-carboxylic acid
CID 24275191
1-[2-(4-Fluorophenyl)ethyl]-2-oxopyrrolidine-3-carboxylic acid
CID 24275192
1-[1-(4-Fluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 63007283
1-[1-(4-Fluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146212
1-[1-(4-Fluorophenyl)cyclopropanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719780
(3S*,4R*)-1-(cyclopentylcarbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70763651

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 130338499) is 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CC1.
What is the InChIKey of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is OUOKANMSHBZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c23-18-8-7-17(19(13-18)16-3-1-2-4-16)6-5-15-9-12-24(14-15)20(25)22(10-11-22)21(26)27/h7-8,13,15-16H,1-6,9-12,14H2,(H,26,27).
What are the key properties of 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130338499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).