2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione

C14H15NO3 — CID 139227598

IUPAC2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
SMILESO=C1OCCC2C(=O)N(Cc3ccccc3)CC12
InChIInChI=1S/C14H15NO3/c16-13-11-6-7-18-14(17)12(11)9-15(13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyVHYDOBZKUZHWFE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.21
Rot. Bonds2

About 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione

2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione (PubChem CID 139227598) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione.

Molecular Properties

Compound Name2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
PubChem CID139227598
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
SMILESO=C1OCCC2C(=O)N(Cc3ccccc3)CC12
InChIInChI=1S/C14H15NO3/c16-13-11-6-7-18-14(17)12(11)9-15(13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyVHYDOBZKUZHWFE-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10382254
3-acetyl-1-benzylazetidin-2-one
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CID 139215242
3-(2-phenylethylamino)oxolan-2-one
CID 43823897
(3R,4S)-1-benzyl-4-phenyl-3-prop-2-ynylpyrrolidin-2-one
CID 90404455
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
CID 23643013
5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione?
The IUPAC name of 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione (CID 139227598) is 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione.
What is the SMILES notation for 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione?
The canonical SMILES for 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione is O=C1OCCC2C(=O)N(Cc3ccccc3)CC12.
What is the InChIKey of 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione?
The InChIKey is VHYDOBZKUZHWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-11-6-7-18-14(17)12(11)9-15(13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione?
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione has a molecular weight of 245.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione is sourced from PubChem (CID 139227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).