1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid

C15H23NO4 — CID 18007902

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC(C(=O)O)C2CCCC=C12
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)11(8-16-12)13(17)18/h7,9,11-12,16H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyZAIIUFWBKFPTGD-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.73
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid (PubChem CID 18007902) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid
PubChem CID18007902
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC(C(=O)O)C2CCCC=C12
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)11(8-16-12)13(17)18/h7,9,11-12,16H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyZAIIUFWBKFPTGD-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 175750375
tert-butyl (4R)-3-methyl-2-oxoimidazolidine-4-carboxylate;(4R)-3-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 158781811
1-[4-(dimethylamino)-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 90135958
6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
CID 149019352
3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22956955
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 68606601
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
CID 21076224
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid (CID 18007902) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid is CC(C)(C)OC(=O)C1NCC(C(=O)O)C2CCCC=C12.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid?
The InChIKey is ZAIIUFWBKFPTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)11(8-16-12)13(17)18/h7,9,11-12,16H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 18007902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).