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

C14H23NO5 — CID 129379092

IUPAC(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCO[C@H]2[C@@H](C(=O)O)C1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-7-9-5-4-6-19-11(9)10(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyXVYGRSFUCGOEMZ-OUAUKWLOSA-N
MW285.34 g/mol
LogP1.73
Rot. Bonds1

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

(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid (PubChem CID 129379092) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid
PubChem CID129379092
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCCO[C@H]2[C@@H](C(=O)O)C1
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-7-9-5-4-6-19-11(9)10(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyXVYGRSFUCGOEMZ-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 (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid with MolForge

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Related Compounds

5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
CID 166553880
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid?
The IUPAC name of (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid (CID 129379092) is (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid.
What is the SMILES notation for (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid?
The canonical SMILES for (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2CCCO[C@H]2[C@@H](C(=O)O)C1.
What is the InChIKey of (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid?
The InChIKey is XVYGRSFUCGOEMZ-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-7-9-5-4-6-19-11(9)10(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11-/m1/s1.
What are the key properties of (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid?
(4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-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 (4aR,8S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-8-carboxylic acid is sourced from PubChem (CID 129379092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).