ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate

C18H21ClFN2O3+ — CID 7176920

IUPACethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2cc(Cl)c(F)cc2c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H20ClFN2O3/c1-4-24-18(23)13-7-21-16-6-14(19)15(20)5-12(16)17(13)22-8-10(2)25-11(3)9-22/h5-7,10-11H,4,8-9H2,1-3H3/p+1/t10-,11+
InChIKeyHDZDTYASAUVVOT-PHIMTYICSA-O
MW367.83 g/mol
LogP3.24
Rot. Bonds3

About ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate

ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate (PubChem CID 7176920) has the molecular formula C18H21ClFN2O3+ and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate
PubChem CID7176920
Molecular FormulaC18H21ClFN2O3+
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nameethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2cc(Cl)c(F)cc2c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H20ClFN2O3/c1-4-24-18(23)13-7-21-16-6-14(19)15(20)5-12(16)17(13)22-8-10(2)25-11(3)9-22/h5-7,10-11H,4,8-9H2,1-3H3/p+1/t10-,11+
InChIKeyHDZDTYASAUVVOT-PHIMTYICSA-O
XLogP3.24
TPSA52.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
4-chloro-2-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
CID 114088890
(2S,6R)-4-(4-ethyl-2,6-difluorophenyl)-2,6-dimethylmorpholine
CID 59545402
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2346530
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 6-methyl-4-sulfanyl-7-(trifluoromethyl)quinolin-1-ium-3-carboxylate
CID 147463347
ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 126482466
[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methanamine
CID 63051244

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate (CID 7176920) is ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2cc(Cl)c(F)cc2c1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate?
The InChIKey is HDZDTYASAUVVOT-PHIMTYICSA-O. The full InChI is InChI=1S/C18H20ClFN2O3/c1-4-24-18(23)13-7-21-16-6-14(19)15(20)5-12(16)17(13)22-8-10(2)25-11(3)9-22/h5-7,10-11H,4,8-9H2,1-3H3/p+1/t10-,11+.
What are the key properties of ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate?
ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 7176920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).