5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid

C9H13NO4 — CID 167720191

IUPAC5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid
SMILESCC(=O)N1CC2CC(C(=O)O)OC2C1
InChIInChI=1S/C9H13NO4/c1-5(11)10-3-6-2-7(9(12)13)14-8(6)4-10/h6-8H,2-4H2,1H3,(H,12,13)
InChIKeyDWKYSFXZXOHGAK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.29
Rot. Bonds1

About 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid

5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid (PubChem CID 167720191) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid
PubChem CID167720191
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid
SMILESCC(=O)N1CC2CC(C(=O)O)OC2C1
InChIInChI=1S/C9H13NO4/c1-5(11)10-3-6-2-7(9(12)13)14-8(6)4-10/h6-8H,2-4H2,1H3,(H,12,13)
InChIKeyDWKYSFXZXOHGAK-UHFFFAOYSA-N
XLogP-0.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid?
The IUPAC name of 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid (CID 167720191) is 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid is CC(=O)N1CC2CC(C(=O)O)OC2C1.
What is the InChIKey of 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid?
The InChIKey is DWKYSFXZXOHGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(11)10-3-6-2-7(9(12)13)14-8(6)4-10/h6-8H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid?
5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 167720191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).