(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

C13H23NO — CID 82018801

IUPAC(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESCC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1
InChIInChI=1S/C13H23NO/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15/h9-11,14H,4-8H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyXGVOMDURAOCJHV-GVXVVHGQSA-N
MW209.33 g/mol
LogP2.52
Rot. Bonds1

About (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (PubChem CID 82018801) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
PubChem CID82018801
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESCC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1
InChIInChI=1S/C13H23NO/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15/h9-11,14H,4-8H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyXGVOMDURAOCJHV-GVXVVHGQSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The IUPAC name of (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (CID 82018801) is (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.
What is the SMILES notation for (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The canonical SMILES for (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is CC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The InChIKey is XGVOMDURAOCJHV-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15/h9-11,14H,4-8H2,1-3H3/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one has a molecular weight of 209.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 82018801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).