(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride

C7H13ClN2O — CID 139034640

IUPAC(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1C[C@H]2CCNC[C@@H]2N1
InChIInChI=1S/C7H12N2O.ClH/c10-7-3-5-1-2-8-4-6(5)9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6+;/m1./s1
InChIKeyKZPZMJDICLRGFX-IBTYICNHSA-N
MW176.65 g/mol
LogP-0.09
Rot. Bonds

About (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride

(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride (PubChem CID 139034640) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride
PubChem CID139034640
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1C[C@H]2CCNC[C@@H]2N1
InChIInChI=1S/C7H12N2O.ClH/c10-7-3-5-1-2-8-4-6(5)9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6+;/m1./s1
InChIKeyKZPZMJDICLRGFX-IBTYICNHSA-N
XLogP-0.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride?
The IUPAC name of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride (CID 139034640) is (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride?
The canonical SMILES for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride is Cl.O=C1C[C@H]2CCNC[C@@H]2N1.
What is the InChIKey of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride?
The InChIKey is KZPZMJDICLRGFX-IBTYICNHSA-N. The full InChI is InChI=1S/C7H12N2O.ClH/c10-7-3-5-1-2-8-4-6(5)9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6+;/m1./s1.
What are the key properties of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride?
(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride has a molecular weight of 176.65 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 139034640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).