(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one

C8H13NO2 — CID 101042261

IUPAC(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one
SMILESCN1CCC(=O)[C@H]2COC[C@H]21
InChIInChI=1S/C8H13NO2/c1-9-3-2-8(10)6-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyDSQZBYBERKLIAC-NKWVEPMBSA-N
MW155.20 g/mol
LogP-0.09
Rot. Bonds

About (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one

(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one (PubChem CID 101042261) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one.

Molecular Properties

Compound Name(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one
PubChem CID101042261
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one
SMILESCN1CCC(=O)[C@H]2COC[C@H]21
InChIInChI=1S/C8H13NO2/c1-9-3-2-8(10)6-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyDSQZBYBERKLIAC-NKWVEPMBSA-N
XLogP-0.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one?
The IUPAC name of (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one (CID 101042261) is (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one.
What is the SMILES notation for (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one?
The canonical SMILES for (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one is CN1CCC(=O)[C@H]2COC[C@H]21.
What is the InChIKey of (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one?
The InChIKey is DSQZBYBERKLIAC-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-3-2-8(10)6-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one?
(4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one has a molecular weight of 155.20 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-methyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyridin-4-one is sourced from PubChem (CID 101042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).