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

C16H21ClFN2O3+ — CID 8532536

IUPACethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-23-16(22)11-4-3-7-20(9-11)10-15(21)19-12-5-6-14(18)13(17)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,21)/p+1/t11-/m0/s1
InChIKeyQJPFQGSSUSBMDH-NSHDSACASA-O
MW343.81 g/mol
LogP1.28
Rot. Bonds5

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

ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532536) has the molecular formula C16H21ClFN2O3+ and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8532536
Molecular FormulaC16H21ClFN2O3+
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Nameethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-23-16(22)11-4-3-7-20(9-11)10-15(21)19-12-5-6-14(18)13(17)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,21)/p+1/t11-/m0/s1
InChIKeyQJPFQGSSUSBMDH-NSHDSACASA-O
XLogP1.28
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
N-(3-chloro-4-fluorophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681737
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8532536) is ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is QJPFQGSSUSBMDH-NSHDSACASA-O. The full InChI is InChI=1S/C16H20ClFN2O3/c1-2-23-16(22)11-4-3-7-20(9-11)10-15(21)19-12-5-6-14(18)13(17)8-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,21)/p+1/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).