(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid

C10H13NO2 — CID 101200406

IUPAC(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H]2CC=CCN21
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-3-5-8-4-1-2-7-11(8)9/h1-3,5,8-9H,4,6-7H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyAHMNTXSSKNWIPY-IUCAKERBSA-N
MW179.22 g/mol
LogP1.03
Rot. Bonds1

About (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid

(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid (PubChem CID 101200406) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid
PubChem CID101200406
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CC=C[C@@H]2CC=CCN21
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-3-5-8-4-1-2-7-11(8)9/h1-3,5,8-9H,4,6-7H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyAHMNTXSSKNWIPY-IUCAKERBSA-N
XLogP1.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672
6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
CID 77223286
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293375
2-(2,5-dihydropyrrole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 131160531
1-cyclohex-2-en-1-ylpiperazine-2-carboxylic acid
CID 114620582
9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 90419665
(3R,9aS)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 101404538
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
CID 76520107
5-fluoro-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167180309

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid?
The IUPAC name of (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid (CID 101200406) is (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid.
What is the SMILES notation for (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid?
The canonical SMILES for (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid is O=C(O)[C@@H]1CC=C[C@@H]2CC=CCN21.
What is the InChIKey of (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid?
The InChIKey is AHMNTXSSKNWIPY-IUCAKERBSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)9-6-3-5-8-4-1-2-7-11(8)9/h1-3,5,8-9H,4,6-7H2,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid?
(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid is sourced from PubChem (CID 101200406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).