(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid

C12H19NO4 — CID 67435425

IUPAC(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid
SMILESCC(C)(C)C1[C@H]2OC(=O)C[C@H]2CCN1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-9-7(6-8(14)17-9)4-5-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9+,10?/m1/s1
InChIKeyAUPYDCANCNOWAH-IKZKJGMZSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds

About (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid

(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid (PubChem CID 67435425) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid
PubChem CID67435425
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid
SMILESCC(C)(C)C1[C@H]2OC(=O)C[C@H]2CCN1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-9-7(6-8(14)17-9)4-5-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9+,10?/m1/s1
InChIKeyAUPYDCANCNOWAH-IKZKJGMZSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid?
The IUPAC name of (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid (CID 67435425) is (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid is CC(C)(C)C1[C@H]2OC(=O)C[C@H]2CCN1C(=O)O.
What is the InChIKey of (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid?
The InChIKey is AUPYDCANCNOWAH-IKZKJGMZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)10-9-7(6-8(14)17-9)4-5-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9+,10?/m1/s1.
What are the key properties of (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid?
(3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7-tert-butyl-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 67435425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).