ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

C18H25N2O5+ — CID 8532996

IUPACethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)OC)C1
InChIInChI=1S/C18H24N2O5/c1-3-25-17(22)13-7-6-10-20(11-13)12-16(21)19-15-9-5-4-8-14(15)18(23)24-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyIVTJXZOHYHAKJA-ZDUSSCGKSA-O
MW349.41 g/mol
LogP0.27
Rot. Bonds6

About ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532996) has the molecular formula C18H25N2O5+ and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8532996
Molecular FormulaC18H25N2O5+
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nameethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)OC)C1
InChIInChI=1S/C18H24N2O5/c1-3-25-17(22)13-7-6-10-20(11-13)12-16(21)19-15-9-5-4-8-14(15)18(23)24-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyIVTJXZOHYHAKJA-ZDUSSCGKSA-O
XLogP0.27
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561989
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
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
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8532996) is ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)OC)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is IVTJXZOHYHAKJA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H24N2O5/c1-3-25-17(22)13-7-6-10-20(11-13)12-16(21)19-15-9-5-4-8-14(15)18(23)24-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).