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

C13H24ClNO — CID 154828555

IUPAC(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
SMILESCC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl
InChIInChI=1S/C13H23NO.ClH/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15;/h9-11,14H,4-8H2,1-3H3;1H/t10-,11-,13-;/m0./s1
InChIKeyVHLXFIAVNSJUTB-SQRKDXEHSA-N
MW245.79 g/mol
LogP2.94
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;hydrochloride

(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride (PubChem CID 154828555) has the molecular formula C13H24ClNO and a molecular weight of 245.79 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;hydrochloride.

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;hydrochloride
PubChem CID154828555
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
SMILESCC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl
InChIInChI=1S/C13H23NO.ClH/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15;/h9-11,14H,4-8H2,1-3H3;1H/t10-,11-,13-;/m0./s1
InChIKeyVHLXFIAVNSJUTB-SQRKDXEHSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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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;hydrochloride?
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;hydrochloride (CID 154828555) is (2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl.
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;hydrochloride?
The InChIKey is VHLXFIAVNSJUTB-SQRKDXEHSA-N. The full InChI is InChI=1S/C13H23NO.ClH/c1-9(2)10-8-13(3)11(14-10)6-4-5-7-12(13)15;/h9-11,14H,4-8H2,1-3H3;1H/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;hydrochloride?
(2S,3aS,8aS)-3a-methyl-2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride has a molecular weight of 245.79 g/mol, XLogP of 2.94, 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;hydrochloride is sourced from PubChem (CID 154828555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).