(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one

C16H20FNO — CID 69197330

IUPAC(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@]2(C)CC[C@@H](F)[C@@H]2C1=O
InChIInChI=1S/C16H20FNO/c1-11(12-6-4-3-5-7-12)18-10-16(2)9-8-13(17)14(16)15(18)19/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-,16+/m1/s1
InChIKeyRGORVYXXQFMOMO-MEWXFMAXSA-N
MW261.34 g/mol
LogP3.34
Rot. Bonds2

About (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one

(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one (PubChem CID 69197330) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
PubChem CID69197330
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@]2(C)CC[C@@H](F)[C@@H]2C1=O
InChIInChI=1S/C16H20FNO/c1-11(12-6-4-3-5-7-12)18-10-16(2)9-8-13(17)14(16)15(18)19/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-,16+/m1/s1
InChIKeyRGORVYXXQFMOMO-MEWXFMAXSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The IUPAC name of (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one (CID 69197330) is (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one.
What is the SMILES notation for (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The canonical SMILES for (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one is C[C@H](c1ccccc1)N1C[C@]2(C)CC[C@@H](F)[C@@H]2C1=O.
What is the InChIKey of (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
The InChIKey is RGORVYXXQFMOMO-MEWXFMAXSA-N. The full InChI is InChI=1S/C16H20FNO/c1-11(12-6-4-3-5-7-12)18-10-16(2)9-8-13(17)14(16)15(18)19/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-,16+/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one?
(3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one has a molecular weight of 261.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-fluoro-6a-methyl-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3-one is sourced from PubChem (CID 69197330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).