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

C16H18FNO3 — CID 102890574

IUPAC2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1F
InChIInChI=1S/C16H18FNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21)
InChIKeyKUEYLJDSDZGEBF-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.46
Rot. Bonds2

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

2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890574) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890574
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1F
InChIInChI=1S/C16H18FNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21)
InChIKeyKUEYLJDSDZGEBF-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890307
2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890424
2-(1-methyl-2-oxopyridine-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891536
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595
2-(3-bromo-5-fluorobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890895
2-(2-hydroxy-3-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890380
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
2-(3-methylpyridine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891420
(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468139
2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 175447390
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 95357681

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890574) is 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KUEYLJDSDZGEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-9-5-6-10(7-13(9)17)15(19)18-8-11-3-2-4-12(11)14(18)16(20)21/h5-7,11-12,14H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).