ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

C17H24ClN2O3+ — CID 6934939

IUPACethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyMJJOGCTVOKSCPH-ZDUSSCGKSA-O
MW339.84 g/mol
LogP1.53
Rot. Bonds6

About ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 6934939) has the molecular formula C17H24ClN2O3+ and a molecular weight of 339.84 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID6934939
Molecular FormulaC17H24ClN2O3+
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Nameethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyMJJOGCTVOKSCPH-ZDUSSCGKSA-O
XLogP1.53
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934883
N-(3-chlorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4745825
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532936
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 6934939) is ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CCC(=O)Nc2cccc(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is MJJOGCTVOKSCPH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 339.84 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).