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

C18H27N2O4+ — CID 8931188

IUPACethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26N2O4/c1-4-24-18(22)14-8-10-20(11-9-14)13(2)17(21)19-15-6-5-7-16(12-15)23-3/h5-7,12-14H,4,8-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyJKZYYIBWJKUNTE-ZDUSSCGKSA-O
MW335.42 g/mol
LogP0.88
Rot. Bonds6

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

ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8931188) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8931188
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Nameethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26N2O4/c1-4-24-18(22)14-8-10-20(11-9-14)13(2)17(21)19-15-6-5-7-16(12-15)23-3/h5-7,12-14H,4,8-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyJKZYYIBWJKUNTE-ZDUSSCGKSA-O
XLogP0.88
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304786
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
methyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8741714
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
CID 9288296
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (CID 8931188) is ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is JKZYYIBWJKUNTE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-4-24-18(22)14-8-10-20(11-9-14)13(2)17(21)19-15-6-5-7-16(12-15)23-3/h5-7,12-14H,4,8-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).