ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

C17H25ClN3O3+ — CID 9431198

IUPACethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-9-7-20(8-10-21)13(3)16(22)19-15-11-14(18)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,22)/p+1/t13-/m0/s1
InChIKeyMWWXEMLWVOMHFA-ZDUSSCGKSA-O
MW354.86 g/mol
LogP1.33
Rot. Bonds4

About ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (PubChem CID 9431198) has the molecular formula C17H25ClN3O3+ and a molecular weight of 354.86 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
PubChem CID9431198
Molecular FormulaC17H25ClN3O3+
Molecular Weight354.86 g/mol
Exact Mass354.16
IUPAC Nameethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-9-7-20(8-10-21)13(3)16(22)19-15-11-14(18)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,22)/p+1/t13-/m0/s1
InChIKeyMWWXEMLWVOMHFA-ZDUSSCGKSA-O
XLogP1.33
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
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(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
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CID 9249124
ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
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(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
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ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537564
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (CID 9431198) is ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is MWWXEMLWVOMHFA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-9-7-20(8-10-21)13(3)16(22)19-15-11-14(18)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,22)/p+1/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 1.33, 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-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 9431198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).