(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid

C14H23NO5 — CID 164664972

IUPAC(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCC[C@@H](C(=O)O)[C@@H]2C1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-6-4-11-10(8-15)9(12(16)17)5-7-19-11/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyWYSTZPJUMPAXFD-OUAUKWLOSA-N
MW285.34 g/mol
LogP1.73
Rot. Bonds1

About (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid

(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid (PubChem CID 164664972) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
PubChem CID164664972
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCC[C@@H](C(=O)O)[C@@H]2C1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-6-4-11-10(8-15)9(12(16)17)5-7-19-11/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyWYSTZPJUMPAXFD-OUAUKWLOSA-N
XLogP1.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
4-(cyclopropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76854085
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
CID 130003289
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid (CID 164664972) is (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H]2OCC[C@@H](C(=O)O)[C@@H]2C1.
What is the InChIKey of (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is WYSTZPJUMPAXFD-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-6-4-11-10(8-15)9(12(16)17)5-7-19-11/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1.
What are the key properties of (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid?
(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 164664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).