ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C20H31N2O3+ — CID 8931490

IUPACethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc([C@@H](C)CC)cc2)CC1
InChIInChI=1S/C20H30N2O3/c1-4-15(3)16-6-8-18(9-7-16)21-19(23)14-22-12-10-17(11-13-22)20(24)25-5-2/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyLAFGEXZYDXXSOC-HNNXBMFYSA-O
MW347.48 g/mol
LogP2.00
Rot. Bonds7

About ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931490) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931490
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Nameethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc([C@@H](C)CC)cc2)CC1
InChIInChI=1S/C20H30N2O3/c1-4-15(3)16-6-8-18(9-7-16)21-19(23)14-22-12-10-17(11-13-22)20(24)25-5-2/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyLAFGEXZYDXXSOC-HNNXBMFYSA-O
XLogP2.00
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993891
ethyl 1-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2421643
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931490) is ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc([C@@H](C)CC)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is LAFGEXZYDXXSOC-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H30N2O3/c1-4-15(3)16-6-8-18(9-7-16)21-19(23)14-22-12-10-17(11-13-22)20(24)25-5-2/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1.
What are the key properties of ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).