4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid

C13H21NO5 — CID 141429206

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC2OCCC21
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-8(11(15)16)6-10-9(14)4-5-18-10/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyIXRUMBAPWZUQAD-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.49
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 141429206) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
PubChem CID141429206
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC2OCCC21
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-8(11(15)16)6-10-9(14)4-5-18-10/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyIXRUMBAPWZUQAD-UHFFFAOYSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid (CID 141429206) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)CC2OCCC21.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is IXRUMBAPWZUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-8(11(15)16)6-10-9(14)4-5-18-10/h8-10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 141429206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).