(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile

C14H14N2O2 — CID 54130903

IUPAC(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
SMILESN#CC1C(=O)N(Cc2ccccc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H14N2O2/c15-8-11-13-12(6-7-18-13)16(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13-/m1/s1
InChIKeyNUHDSPPAJGYCKD-VFRRUGBOSA-N
MW242.28 g/mol
LogP1.33
Rot. Bonds2

About (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile

(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile (PubChem CID 54130903) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
PubChem CID54130903
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
SMILESN#CC1C(=O)N(Cc2ccccc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H14N2O2/c15-8-11-13-12(6-7-18-13)16(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13-/m1/s1
InChIKeyNUHDSPPAJGYCKD-VFRRUGBOSA-N
XLogP1.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The IUPAC name of (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile (CID 54130903) is (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile.
What is the SMILES notation for (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The canonical SMILES for (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile is N#CC1C(=O)N(Cc2ccccc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
The InChIKey is NUHDSPPAJGYCKD-VFRRUGBOSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-8-11-13-12(6-7-18-13)16(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13H,6-7,9H2/t11?,12-,13-/m1/s1.
What are the key properties of (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile?
(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile is sourced from PubChem (CID 54130903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).