(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H18F2N2O3 — CID 120680930

IUPAC(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O3/c17-12-4-3-11(6-13(12)18)19-14(21)8-20-7-10-2-1-5-16(10,9-20)15(22)23/h3-4,6,10H,1-2,5,7-9H2,(H,19,21)(H,22,23)/t10-,16+/m0/s1
InChIKeyPJFDDQDHUACPHP-MGPLVRAMSA-N
MW324.33 g/mol
LogP2.09
Rot. Bonds4

About (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680930) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680930
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N2O3/c17-12-4-3-11(6-13(12)18)19-14(21)8-20-7-10-2-1-5-16(10,9-20)15(22)23/h3-4,6,10H,1-2,5,7-9H2,(H,19,21)(H,22,23)/t10-,16+/m0/s1
InChIKeyPJFDDQDHUACPHP-MGPLVRAMSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680239
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679971
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[2-oxo-2-(3-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681354
(3aS,6aR)-2-[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681378
(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286
(3aS,6aR)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680039
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680930) is (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Nc1ccc(F)c(F)c1.
What is the InChIKey of (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is PJFDDQDHUACPHP-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c17-12-4-3-11(6-13(12)18)19-14(21)8-20-7-10-2-1-5-16(10,9-20)15(22)23/h3-4,6,10H,1-2,5,7-9H2,(H,19,21)(H,22,23)/t10-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).