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

C15H24N2O3S — CID 66469303

IUPAC1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)N1CCSCC1
InChIInChI=1S/C15H24N2O3S/c18-14(19)13-6-5-11-3-1-2-4-12(11)17(13)15(20)16-7-9-21-10-8-16/h11-13H,1-10H2,(H,18,19)
InChIKeyKPYRATWVUIVKIY-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.26
Rot. Bonds1

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

1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66469303) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66469303
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)N1CCSCC1
InChIInChI=1S/C15H24N2O3S/c18-14(19)13-6-5-11-3-1-2-4-12(11)17(13)15(20)16-7-9-21-10-8-16/h11-13H,1-10H2,(H,18,19)
InChIKeyKPYRATWVUIVKIY-UHFFFAOYSA-N
XLogP2.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(piperazine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61404998
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469476
1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470759
1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470882
1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471079
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276
2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781824
1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 77134934
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80640695

Frequently Asked Questions

What is the IUPAC name of 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66469303) is 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C(=O)N1CCSCC1.
What is the InChIKey of 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is KPYRATWVUIVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c18-14(19)13-6-5-11-3-1-2-4-12(11)17(13)15(20)16-7-9-21-10-8-16/h11-13H,1-10H2,(H,18,19).
What are the key properties of 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66469303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).