1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one

C15H28N2O — CID 59067740

IUPAC1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one
SMILESCC(C)(C)N1CC(=O)C2CCN(C(C)(C)C)C2C1
InChIInChI=1S/C15H28N2O/c1-14(2,3)16-9-12-11(13(18)10-16)7-8-17(12)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyVJYHSIOGYHYOGH-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.16
Rot. Bonds

About 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one

1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one (PubChem CID 59067740) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one
PubChem CID59067740
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one
SMILESCC(C)(C)N1CC(=O)C2CCN(C(C)(C)C)C2C1
InChIInChI=1S/C15H28N2O/c1-14(2,3)16-9-12-11(13(18)10-16)7-8-17(12)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyVJYHSIOGYHYOGH-UHFFFAOYSA-N
XLogP2.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one (CID 59067740) is 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one is CC(C)(C)N1CC(=O)C2CCN(C(C)(C)C)C2C1.
What is the InChIKey of 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one?
The InChIKey is VJYHSIOGYHYOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-14(2,3)16-9-12-11(13(18)10-16)7-8-17(12)15(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one?
1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one has a molecular weight of 252.40 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-2,3,3a,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 59067740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).