(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid

C15H26NO4+ — CID 57262911

IUPAC(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)O)CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16(13(17)18)9-8-11-6-4-5-7-12(11)10-16/h11-12H,4-10H2,1-3H3/p+1/t11-,12+,16?/m1/s1
InChIKeyAQYOPYWPJICPRJ-WWMUWCCSSA-O
MW284.38 g/mol
LogP3.63
Rot. Bonds

About (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid

(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid (PubChem CID 57262911) has the molecular formula C15H26NO4+ and a molecular weight of 284.38 g/mol. Its IUPAC name is (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
PubChem CID57262911
Molecular FormulaC15H26NO4+
Molecular Weight284.38 g/mol
Exact Mass284.19
IUPAC Name(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)O)CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16(13(17)18)9-8-11-6-4-5-7-12(11)10-16/h11-12H,4-10H2,1-3H3/p+1/t11-,12+,16?/m1/s1
InChIKeyAQYOPYWPJICPRJ-WWMUWCCSSA-O
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane
CID 88548847
(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 22882822
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
acetic acid;cyclohexylcyclohexane
CID 67293698
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate
CID 91072170
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The IUPAC name of (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid (CID 57262911) is (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid.
What is the SMILES notation for (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The canonical SMILES for (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid is CC(C)(C)OC(=O)[N+]1(C(=O)O)CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid?
The InChIKey is AQYOPYWPJICPRJ-WWMUWCCSSA-O. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16(13(17)18)9-8-11-6-4-5-7-12(11)10-16/h11-12H,4-10H2,1-3H3/p+1/t11-,12+,16?/m1/s1.
What are the key properties of (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid?
(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid is sourced from PubChem (CID 57262911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).