(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid

C8H13NO3 — CID 146155770

IUPAC(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2OCC[C@@H]2N1
InChIInChI=1S/C8H13NO3/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1
InChIKeyKHHWESLRJYAYNS-ACZMJKKPSA-N
MW171.20 g/mol
LogP-0.02
Rot. Bonds1

About (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid

(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid (PubChem CID 146155770) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid
PubChem CID146155770
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2OCC[C@@H]2N1
InChIInChI=1S/C8H13NO3/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1
InChIKeyKHHWESLRJYAYNS-ACZMJKKPSA-N
XLogP-0.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

bis((2S,5S)-5-hydroxypyrrolidine-2-carboxylic acid);silver
CID 50897483
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CID 126584428
(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
(2R,5R)-5-carbamoylpyrrolidine-2-carboxylic acid
CID 112757650
(3S,6S)-diazinane-3,6-dicarboxylic acid
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5-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
CID 70419790
5-cyclopentylmorpholine-3-carboxylic acid
CID 105452111
4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]thiazine-2-carboxylic acid
CID 65171066
5-(2,2,5,5-tetramethyloxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 114624048
tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
CID 178195379
(6R)-2-oxo-1,3-diazinane-4,6-dicarboxylic acid
CID 70376519

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid?
The IUPAC name of (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid (CID 146155770) is (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid.
What is the SMILES notation for (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid?
The canonical SMILES for (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2OCC[C@@H]2N1.
What is the InChIKey of (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid?
The InChIKey is KHHWESLRJYAYNS-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1.
What are the key properties of (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid?
(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 146155770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).