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

C24H30N3O4+ — CID 8561989

IUPACethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-2-31-24(30)19-11-8-14-27(16-19)17-22(28)26-21-13-7-6-12-20(21)23(29)25-15-18-9-4-3-5-10-18/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3,(H,25,29)(H,26,28)/p+1/t19-/m0/s1
InChIKeyTZMSWGHSFIMNGT-IBGZPJMESA-O
MW424.52 g/mol
LogP1.41
Rot. Bonds8

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

ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8561989) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8561989
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Nameethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-2-31-24(30)19-11-8-14-27(16-19)17-22(28)26-21-13-7-6-12-20(21)23(29)25-15-18-9-4-3-5-10-18/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3,(H,25,29)(H,26,28)/p+1/t19-/m0/s1
InChIKeyTZMSWGHSFIMNGT-IBGZPJMESA-O
XLogP1.41
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
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
N-benzyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8542721
ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
CID 8532358
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl] propanoate
CID 9015181
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-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
(3R)-1-[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305182
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8561989) is ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is TZMSWGHSFIMNGT-IBGZPJMESA-O. The full InChI is InChI=1S/C24H29N3O4/c1-2-31-24(30)19-11-8-14-27(16-19)17-22(28)26-21-13-7-6-12-20(21)23(29)25-15-18-9-4-3-5-10-18/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3,(H,25,29)(H,26,28)/p+1/t19-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8561989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).