(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide

C18H25N3O3 — CID 128608435

IUPAC(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C18H25N3O3/c1-4-16(22)19-12-5-7-13(8-6-12)20-17(23)21-11-18(2,3)14-9-24-10-15(14)21/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
InChIKeyQGEDZXVAIQFHCY-CABCVRRESA-N
MW331.42 g/mol
LogP2.92
Rot. Bonds3

About (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide

(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide (PubChem CID 128608435) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
PubChem CID128608435
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C18H25N3O3/c1-4-16(22)19-12-5-7-13(8-6-12)20-17(23)21-11-18(2,3)14-9-24-10-15(14)21/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
InChIKeyQGEDZXVAIQFHCY-CABCVRRESA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The IUPAC name of (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide (CID 128608435) is (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The canonical SMILES for (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide is CCC(=O)Nc1ccc(NC(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)cc1.
What is the InChIKey of (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
The InChIKey is QGEDZXVAIQFHCY-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-16(22)19-12-5-7-13(8-6-12)20-17(23)21-11-18(2,3)14-9-24-10-15(14)21/h5-8,14-15H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide?
(3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,3-dimethyl-N-[4-(propanoylamino)phenyl]-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide is sourced from PubChem (CID 128608435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).