(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one

C15H19NO2 — CID 10014760

IUPAC(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one
SMILESC[C@]1(Cc2ccccc2)C(=O)N[C@]2(O)CCC[C@@H]21
InChIInChI=1S/C15H19NO2/c1-14(10-11-6-3-2-4-7-11)12-8-5-9-15(12,18)16-13(14)17/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,16,17)/t12-,14-,15+/m1/s1
InChIKeyXQXRCXDCHTXRRS-YUELXQCFSA-N
MW245.32 g/mol
LogP1.85
Rot. Bonds2

About (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one

(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one (PubChem CID 10014760) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one
PubChem CID10014760
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one
SMILESC[C@]1(Cc2ccccc2)C(=O)N[C@]2(O)CCC[C@@H]21
InChIInChI=1S/C15H19NO2/c1-14(10-11-6-3-2-4-7-11)12-8-5-9-15(12,18)16-13(14)17/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,16,17)/t12-,14-,15+/m1/s1
InChIKeyXQXRCXDCHTXRRS-YUELXQCFSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one?
The IUPAC name of (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one (CID 10014760) is (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one is C[C@]1(Cc2ccccc2)C(=O)N[C@]2(O)CCC[C@@H]21.
What is the InChIKey of (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one?
The InChIKey is XQXRCXDCHTXRRS-YUELXQCFSA-N. The full InChI is InChI=1S/C15H19NO2/c1-14(10-11-6-3-2-4-7-11)12-8-5-9-15(12,18)16-13(14)17/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,16,17)/t12-,14-,15+/m1/s1.
What are the key properties of (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one?
(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one has a molecular weight of 245.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 10014760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).