3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone

C13H21NO3 — CID 91472362

IUPAC3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CCOCC2C1
InChIInChI=1S/C13H21NO3/c15-13(10-1-4-16-5-2-10)14-7-11-3-6-17-9-12(11)8-14/h10-12H,1-9H2
InChIKeyNBFTUYBQLPSWGH-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.91
Rot. Bonds1

About 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone

3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone (PubChem CID 91472362) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone.

Molecular Properties

Compound Name3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone
PubChem CID91472362
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CCOCC2C1
InChIInChI=1S/C13H21NO3/c15-13(10-1-4-16-5-2-10)14-7-11-3-6-17-9-12(11)8-14/h10-12H,1-9H2
InChIKeyNBFTUYBQLPSWGH-UHFFFAOYSA-N
XLogP0.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-4-yl)methanone
CID 102679573
[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 97377128
(3,5-dimethylpiperazin-1-yl)-(oxolan-3-yl)methanone
CID 63872887
[1-(oxane-4-carbonyl)azetidin-3-yl]methanesulfonyl fluoride
CID 138006201
(4-methylpiperidin-1-yl)-(oxan-4-yl)methanone
CID 78803278
[(3S)-3-hydroxypyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129368564
[(3S)-3-hydroxypyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 129368566
[3-(methylamino)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 81468978
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 129367608
oxan-4-yl-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 167312068
(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376764

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone?
The IUPAC name of 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone (CID 91472362) is 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone.
What is the SMILES notation for 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone?
The canonical SMILES for 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC2CCOCC2C1.
What is the InChIKey of 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone?
The InChIKey is NBFTUYBQLPSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c15-13(10-1-4-16-5-2-10)14-7-11-3-6-17-9-12(11)8-14/h10-12H,1-9H2.
What are the key properties of 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone?
3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone has a molecular weight of 239.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone is sourced from PubChem (CID 91472362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).