(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride

C11H20ClNO — CID 154828554

IUPAC(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
SMILESC[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-8-7-11(2)9(12-8)5-3-4-6-10(11)13;/h8-9,12H,3-7H2,1-2H3;1H/t8-,9+,11+;/m1./s1
InChIKeyDQPCOFSZVUGZES-GNPQZNTHSA-N
MW217.74 g/mol
LogP2.31
Rot. Bonds

About (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride

(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride (PubChem CID 154828554) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride.

Molecular Properties

Compound Name(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
PubChem CID154828554
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
SMILESC[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-8-7-11(2)9(12-8)5-3-4-6-10(11)13;/h8-9,12H,3-7H2,1-2H3;1H/t8-,9+,11+;/m1./s1
InChIKeyDQPCOFSZVUGZES-GNPQZNTHSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride?
The IUPAC name of (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride (CID 154828554) is (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride.
What is the SMILES notation for (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride?
The canonical SMILES for (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride is C[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1.Cl.
What is the InChIKey of (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride?
The InChIKey is DQPCOFSZVUGZES-GNPQZNTHSA-N. The full InChI is InChI=1S/C11H19NO.ClH/c1-8-7-11(2)9(12-8)5-3-4-6-10(11)13;/h8-9,12H,3-7H2,1-2H3;1H/t8-,9+,11+;/m1./s1.
What are the key properties of (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride?
(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride has a molecular weight of 217.74 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride is sourced from PubChem (CID 154828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).