(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C16H16FN3O4 — CID 167954825

IUPAC(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c(F)c1
InChIInChI=1S/C16H16FN3O4/c17-13-3-10(4-18)1-2-11(13)5-19-15(23)20-6-12-7-24-9-16(12,8-20)14(21)22/h1-3,12H,5-9H2,(H,19,23)(H,21,22)/t12-,16-/m1/s1
InChIKeyLBVWCLTUMIVUBC-MLGOLLRUSA-N
MW333.32 g/mol
LogP0.94
Rot. Bonds3

About (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 167954825) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID167954825
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c(F)c1
InChIInChI=1S/C16H16FN3O4/c17-13-3-10(4-18)1-2-11(13)5-19-15(23)20-6-12-7-24-9-16(12,8-20)14(21)22/h1-3,12H,5-9H2,(H,19,23)(H,21,22)/t12-,16-/m1/s1
InChIKeyLBVWCLTUMIVUBC-MLGOLLRUSA-N
XLogP0.94
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 167954825) is (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is N#Cc1ccc(CNC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c(F)c1.
What is the InChIKey of (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LBVWCLTUMIVUBC-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H16FN3O4/c17-13-3-10(4-18)1-2-11(13)5-19-15(23)20-6-12-7-24-9-16(12,8-20)14(21)22/h1-3,12H,5-9H2,(H,19,23)(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 167954825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).