(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

C15H18N2O4 — CID 166289943

IUPAC(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCNc1ccccc1C(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-16-12-5-3-2-4-11(12)13(18)17-8-10-6-7-21-15(10,9-17)14(19)20/h2-5,10,16H,6-9H2,1H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyCSCUPYYSLBNJGN-ZUZCIYMTSA-N
MW290.32 g/mol
LogP1.04
Rot. Bonds3

About (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 166289943) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID166289943
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCNc1ccccc1C(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-16-12-5-3-2-4-11(12)13(18)17-8-10-6-7-21-15(10,9-17)14(19)20/h2-5,10,16H,6-9H2,1H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyCSCUPYYSLBNJGN-ZUZCIYMTSA-N
XLogP1.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (CID 166289943) is (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is CNc1ccccc1C(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is CSCUPYYSLBNJGN-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-16-12-5-3-2-4-11(12)13(18)17-8-10-6-7-21-15(10,9-17)14(19)20/h2-5,10,16H,6-9H2,1H3,(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 166289943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).