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

C16H22ClFN3O3+ — CID 9431134

IUPACethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O3/c1-3-24-16(23)21-8-6-20(7-9-21)11(2)15(22)19-12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,22)/p+1/t11-/m0/s1
InChIKeyDOPJZITUNMNLNT-NSHDSACASA-O
MW358.82 g/mol
LogP1.16
Rot. Bonds4

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

ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (PubChem CID 9431134) has the molecular formula C16H22ClFN3O3+ and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
PubChem CID9431134
Molecular FormulaC16H22ClFN3O3+
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Nameethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O3/c1-3-24-16(23)21-8-6-20(7-9-21)11(2)15(22)19-12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,22)/p+1/t11-/m0/s1
InChIKeyDOPJZITUNMNLNT-NSHDSACASA-O
XLogP1.16
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431198
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 2654330
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (CID 9431134) is ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is DOPJZITUNMNLNT-NSHDSACASA-O. The full InChI is InChI=1S/C16H21ClFN3O3/c1-3-24-16(23)21-8-6-20(7-9-21)11(2)15(22)19-12-4-5-14(18)13(17)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,22)/p+1/t11-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 9431134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).