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

C6H11ClN2O2 — CID 118555787

IUPAC(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1N[C@@H]2CCNC[C@@H]2O1
InChIInChI=1S/C6H10N2O2.ClH/c9-6-8-4-1-2-7-3-5(4)10-6;/h4-5,7H,1-3H2,(H,8,9);1H/t4-,5+;/m1./s1
InChIKeyHXBYZXJNGQBZAE-JBUOLDKXSA-N
MW178.62 g/mol
LogP-0.12
Rot. Bonds

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

(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride (PubChem CID 118555787) has the molecular formula C6H11ClN2O2 and a molecular weight of 178.62 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride
PubChem CID118555787
Molecular FormulaC6H11ClN2O2
Molecular Weight178.62 g/mol
Exact Mass178.05
IUPAC Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1N[C@@H]2CCNC[C@@H]2O1
InChIInChI=1S/C6H10N2O2.ClH/c9-6-8-4-1-2-7-3-5(4)10-6;/h4-5,7H,1-3H2,(H,8,9);1H/t4-,5+;/m1./s1
InChIKeyHXBYZXJNGQBZAE-JBUOLDKXSA-N
XLogP-0.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride?
The IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride (CID 118555787) is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride?
The canonical SMILES for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride is Cl.O=C1N[C@@H]2CCNC[C@@H]2O1.
What is the InChIKey of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride?
The InChIKey is HXBYZXJNGQBZAE-JBUOLDKXSA-N. The full InChI is InChI=1S/C6H10N2O2.ClH/c9-6-8-4-1-2-7-3-5(4)10-6;/h4-5,7H,1-3H2,(H,8,9);1H/t4-,5+;/m1./s1.
What are the key properties of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride?
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride has a molecular weight of 178.62 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 118555787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).