ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C17H23ClFN2O3+ — CID 8531979

IUPACethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12+/m0/s1
InChIKeyMSETZADMWUXNPC-NWDGAFQWSA-O
MW357.83 g/mol
LogP1.66
Rot. Bonds5

About ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 8531979) has the molecular formula C17H23ClFN2O3+ and a molecular weight of 357.83 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID8531979
Molecular FormulaC17H23ClFN2O3+
Molecular Weight357.83 g/mol
Exact Mass357.14
IUPAC Nameethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12+/m0/s1
InChIKeyMSETZADMWUXNPC-NWDGAFQWSA-O
XLogP1.66
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

1-[2-(2-Chloro-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 2901311
Ethyl 1-[1-(2-chlorophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidine-3-carboxylate
CID 5310165
methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
CID 166635849
1-[2-(3-Fluoro-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 647990
1-[2-(3,4-Difluoro-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 2902061
propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 146336772
2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 146336779
Ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]-4-piperidinecarboxylate
CID 740077
Ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 2813141
N-(2-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 42911884
Methyl 2-[1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-2-yl]acetate
CID 45915532
Ethyl 1-[2-(4-chloroanilino)acetyl]piperidine-4-carboxylate
CID 54810207

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 8531979) is ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is MSETZADMWUXNPC-NWDGAFQWSA-O. The full InChI is InChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/p+1/t11-,12+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 357.83 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8531979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).