(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

C15H25NO6 — CID 10591426

IUPAC(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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2COC(C)(C)O[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C15H25NO6/c1-14(2,3)22-13(19)16-6-9-8-20-15(4,5)21-11(9)10(7-16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyUVFVCGWNZXSKGW-MXWKQRLJSA-N
MW315.37 g/mol
LogP1.71
Rot. Bonds1

About (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

(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 (PubChem CID 10591426) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10591426
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2COC(C)(C)O[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C15H25NO6/c1-14(2,3)22-13(19)16-6-9-8-20-15(4,5)21-11(9)10(7-16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyUVFVCGWNZXSKGW-MXWKQRLJSA-N
XLogP1.71
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 84815796
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
CID 167739351
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1C[C@@H]2COC(C)(C)O[C@@H]2[C@H](C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is UVFVCGWNZXSKGW-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H25NO6/c1-14(2,3)22-13(19)16-6-9-8-20-15(4,5)21-11(9)10(7-16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.37 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).