(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

C14H18N2O2 — CID 163394366

IUPAC(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NC[C@]2(O)CN(Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C14H18N2O2/c17-13-12-6-7-16(10-14(12,18)9-15-13)8-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H,15,17)/t12-,14+/m1/s1
InChIKeyDIXUJVSNFOWRKB-OCCSQVGLSA-N
MW246.31 g/mol
LogP0.37
Rot. Bonds2

About (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 163394366) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
PubChem CID163394366
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NC[C@]2(O)CN(Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C14H18N2O2/c17-13-12-6-7-16(10-14(12,18)9-15-13)8-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H,15,17)/t12-,14+/m1/s1
InChIKeyDIXUJVSNFOWRKB-OCCSQVGLSA-N
XLogP0.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzyl-N,N-dicyclopropylpiperidin-4-amine
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1-benzyl-3-(2,5-dihydro-1H-pyrrol-2-yl)piperidin-3-ol
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(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (CID 163394366) is (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is O=C1NC[C@]2(O)CN(Cc3ccccc3)CC[C@H]12.
What is the InChIKey of (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is DIXUJVSNFOWRKB-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-12-6-7-16(10-14(12,18)9-15-13)8-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H,15,17)/t12-,14+/m1/s1.
What are the key properties of (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
(3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 246.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-benzyl-3a-hydroxy-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163394366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).