1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C16H27NO4 — CID 170530057

IUPAC1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H27NO4/c1-4-16(2,3)21-15(20)17-12-8-6-5-7-11(12)9-10-13(17)14(18)19/h11-13H,4-10H2,1-3H3,(H,18,19)
InChIKeyLLUNUWMUYHFWJI-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.42
Rot. Bonds3

About 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 170530057) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID170530057
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H27NO4/c1-4-16(2,3)21-15(20)17-12-8-6-5-7-11(12)9-10-13(17)14(18)19/h11-13H,4-10H2,1-3H3,(H,18,19)
InChIKeyLLUNUWMUYHFWJI-UHFFFAOYSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 170530057) is 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CCC(C)(C)OC(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is LLUNUWMUYHFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-16(2,3)21-15(20)17-12-8-6-5-7-11(12)9-10-13(17)14(18)19/h11-13H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 170530057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).