(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid

C16H18FNO3 — CID 143715102

IUPAC(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESCC(c1ccccc1)N1C[C@]2(C(=O)O)CC(F)C[C@@H]2C1=O
InChIInChI=1S/C16H18FNO3/c1-10(11-5-3-2-4-6-11)18-9-16(15(20)21)8-12(17)7-13(16)14(18)19/h2-6,10,12-13H,7-9H2,1H3,(H,20,21)/t10?,12?,13-,16-/m1/s1
InChIKeyFZLAPXYUTZTYSV-OSIYLENDSA-N
MW291.32 g/mol
LogP2.41
Rot. Bonds3

About (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (PubChem CID 143715102) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
PubChem CID143715102
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESCC(c1ccccc1)N1C[C@]2(C(=O)O)CC(F)C[C@@H]2C1=O
InChIInChI=1S/C16H18FNO3/c1-10(11-5-3-2-4-6-11)18-9-16(15(20)21)8-12(17)7-13(16)14(18)19/h2-6,10,12-13H,7-9H2,1H3,(H,20,21)/t10?,12?,13-,16-/m1/s1
InChIKeyFZLAPXYUTZTYSV-OSIYLENDSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174422513
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
CID 87729537
(1S,5S,6R,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083125
(1S,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375247
(1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390699
(1S,5R,6R,7S)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375245
5-methyl-1-(1-phenylethyl)-2,3-dihydropyrrole-4-carboxylic acid
CID 118980957
methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083172
methyl (1S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874809

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (CID 143715102) is (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is CC(c1ccccc1)N1C[C@]2(C(=O)O)CC(F)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The InChIKey is FZLAPXYUTZTYSV-OSIYLENDSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10(11-5-3-2-4-6-11)18-9-16(15(20)21)8-12(17)7-13(16)14(18)19/h2-6,10,12-13H,7-9H2,1H3,(H,20,21)/t10?,12?,13-,16-/m1/s1.
What are the key properties of (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 143715102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).