(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid

C13H21NO5 — CID 139026546

IUPAC(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(C(=O)O)COC[C@H]12
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-6-4-5-13(10(15)16)8-18-7-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13-/m0/s1
InChIKeyLJFSMUIXUPRULZ-ZANVPECISA-N
MW271.31 g/mol
LogP1.49
Rot. Bonds1

About (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid

(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid (PubChem CID 139026546) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid
PubChem CID139026546
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@]2(C(=O)O)COC[C@H]12
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-6-4-5-13(10(15)16)8-18-7-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13-/m0/s1
InChIKeyLJFSMUIXUPRULZ-ZANVPECISA-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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid?
The IUPAC name of (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid (CID 139026546) is (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid.
What is the SMILES notation for (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid?
The canonical SMILES for (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@]2(C(=O)O)COC[C@H]12.
What is the InChIKey of (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid?
The InChIKey is LJFSMUIXUPRULZ-ZANVPECISA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-6-4-5-13(10(15)16)8-18-7-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13-/m0/s1.
What are the key properties of (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid?
(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-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 (4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,7,7a-hexahydrofuro[3,4-b]pyridine-4a-carboxylic acid is sourced from PubChem (CID 139026546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).