4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

C18H19N3O2 — CID 97001578

IUPAC4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C18H19N3O2/c1-12-16(15(9-19)18(23-12)20-7-2-3-8-20)17(22)21-10-13-5-4-6-14(13)11-21/h2-3,7-8,13-14H,4-6,10-11H2,1H3/t13-,14+
InChIKeyXRBWGLATPITOMH-OKILXGFUSA-N
MW309.37 g/mol
LogP3.12
Rot. Bonds2

About 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (PubChem CID 97001578) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
PubChem CID97001578
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C18H19N3O2/c1-12-16(15(9-19)18(23-12)20-7-2-3-8-20)17(22)21-10-13-5-4-6-14(13)11-21/h2-3,7-8,13-14H,4-6,10-11H2,1H3/t13-,14+
InChIKeyXRBWGLATPITOMH-OKILXGFUSA-N
XLogP3.12
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The IUPAC name of 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (CID 97001578) is 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.
What is the SMILES notation for 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The canonical SMILES for 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The InChIKey is XRBWGLATPITOMH-OKILXGFUSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12-16(15(9-19)18(23-12)20-7-2-3-8-20)17(22)21-10-13-5-4-6-14(13)11-21/h2-3,7-8,13-14H,4-6,10-11H2,1H3/t13-,14+.
What are the key properties of 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is sourced from PubChem (CID 97001578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).