ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

C21H32N3O4+ — CID 8931364

IUPACethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)16(3)20(26)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyYBOSYTGZKMBCQA-INIZCTEOSA-O
MW390.50 g/mol
LogP0.64
Rot. Bonds7

About ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8931364) has the molecular formula C21H32N3O4+ and a molecular weight of 390.50 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8931364
Molecular FormulaC21H32N3O4+
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Nameethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)16(3)20(26)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyYBOSYTGZKMBCQA-INIZCTEOSA-O
XLogP0.64
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8902549
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8785410
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
CID 11944184
ethyl 4-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 8932063
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (CID 8931364) is ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is YBOSYTGZKMBCQA-INIZCTEOSA-O. The full InChI is InChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)16(3)20(26)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).