tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate

C12H21NO4 — CID 130156583

IUPACtert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C2OCCC21
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-4-9(14)10-8(13)5-7-16-10/h8-10,14H,4-7H2,1-3H3
InChIKeyAZVUIRLOAUPNHF-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.15
Rot. Bonds

About tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate

tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate (PubChem CID 130156583) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate
PubChem CID130156583
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C2OCCC21
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-4-9(14)10-8(13)5-7-16-10/h8-10,14H,4-7H2,1-3H3
InChIKeyAZVUIRLOAUPNHF-UHFFFAOYSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate (CID 130156583) is tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C2OCCC21.
What is the InChIKey of tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
The InChIKey is AZVUIRLOAUPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-4-9(14)10-8(13)5-7-16-10/h8-10,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate?
tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 130156583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).