(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid

C12H19NO3 — CID 129493702

IUPAC(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
SMILESCCN1C(=O)CC[C@@]2(C(=O)O)CCCC[C@@H]12
InChIInChI=1S/C12H19NO3/c1-2-13-9-5-3-4-7-12(9,11(15)16)8-6-10(13)14/h9H,2-8H2,1H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyQRKGXFSNSGJAGN-SKDRFNHKSA-N
MW225.29 g/mol
LogP1.64
Rot. Bonds2

About (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid

(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid (PubChem CID 129493702) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
PubChem CID129493702
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
SMILESCCN1C(=O)CC[C@@]2(C(=O)O)CCCC[C@@H]12
InChIInChI=1S/C12H19NO3/c1-2-13-9-5-3-4-7-12(9,11(15)16)8-6-10(13)14/h9H,2-8H2,1H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyQRKGXFSNSGJAGN-SKDRFNHKSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
CID 91925348
(4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925352
4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
CID 156611154
(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
CID 110876675
(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925269
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
CID 12571488
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925347
N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]pyrazine-2-carboxamide
CID 156601788
(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925338
(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 96592386

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid (CID 129493702) is (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid is CCN1C(=O)CC[C@@]2(C(=O)O)CCCC[C@@H]12.
What is the InChIKey of (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid?
The InChIKey is QRKGXFSNSGJAGN-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-13-9-5-3-4-7-12(9,11(15)16)8-6-10(13)14/h9H,2-8H2,1H3,(H,15,16)/t9-,12+/m1/s1.
What are the key properties of (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid?
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid is sourced from PubChem (CID 129493702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).