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

C16H17FN2O4 — CID 167338931

IUPAC(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCCC2C1C(=O)O
InChIInChI=1S/C16H17FN2O4/c17-11-6-1-2-7-12(11)18-14(20)15(21)19-8-9-4-3-5-10(9)13(19)16(22)23/h1-2,6-7,9-10,13H,3-5,8H2,(H,18,20)(H,22,23)/t9-,10?,13?/m0/s1
InChIKeyQZRPYRQTSAXFSP-JBLZRFIASA-N
MW320.32 g/mol
LogP1.48
Rot. Bonds2

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

(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 167338931) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID167338931
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCCC2C1C(=O)O
InChIInChI=1S/C16H17FN2O4/c17-11-6-1-2-7-12(11)18-14(20)15(21)19-8-9-4-3-5-10(9)13(19)16(22)23/h1-2,6-7,9-10,13H,3-5,8H2,(H,18,20)(H,22,23)/t9-,10?,13?/m0/s1
InChIKeyQZRPYRQTSAXFSP-JBLZRFIASA-N
XLogP1.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338868
N-(2-fluorophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108520894
2-(pyrimidin-2-ylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889846
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798569
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103019350
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
2-(2-hydroxy-3-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890380
2-(2-carbamoylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892432
(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-(2,2-difluoroethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890586
2-(azocane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889873

Frequently Asked Questions

What is the IUPAC name of (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 167338931) is (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(Nc1ccccc1F)C(=O)N1C[C@@H]2CCCC2C1C(=O)O.
What is the InChIKey of (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QZRPYRQTSAXFSP-JBLZRFIASA-N. The full InChI is InChI=1S/C16H17FN2O4/c17-11-6-1-2-7-12(11)18-14(20)15(21)19-8-9-4-3-5-10(9)13(19)16(22)23/h1-2,6-7,9-10,13H,3-5,8H2,(H,18,20)(H,22,23)/t9-,10?,13?/m0/s1.
What are the key properties of (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-[2-(2-fluoroanilino)-2-oxoacetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 167338931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).