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

C16H18FNO3 — CID 67490956

IUPAC(3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESC[C@H](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-LYVJJDDGSA-N
MW291.32 g/mol
LogP2.41
Rot. Bonds3

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

(3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (PubChem CID 67490956) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
PubChem CID67490956
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESC[C@H](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-LYVJJDDGSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (CID 67490956) is (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is C[C@H](c1ccccc1)N1C[C@@]2(C(=O)O)CC(F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The InChIKey is FZLAPXYUTZTYSV-LYVJJDDGSA-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 (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
(3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-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 (3aR,6aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 67490956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).