methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C19H29N2O3+ — CID 8754516

IUPACmethyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C19H28N2O3/c1-4-15-5-7-16(8-6-15)14(2)20-18(22)13-21-11-9-17(10-12-21)19(23)24-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyBXTFSPUTSVGTBS-CQSZACIVSA-O
MW333.45 g/mol
LogP0.89
Rot. Bonds6

About methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754516) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754516
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Namemethyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C19H28N2O3/c1-4-15-5-7-16(8-6-15)14(2)20-18(22)13-21-11-9-17(10-12-21)19(23)24-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyBXTFSPUTSVGTBS-CQSZACIVSA-O
XLogP0.89
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742013
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113
ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931990
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
CID 55049684
N-[1-(4-ethylphenyl)ethyl]-3-oxobutanamide
CID 54896208
2-[cycloheptyl(methyl)amino]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 18291170
1-[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557005
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 9276356
methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate
CID 8754658
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
4-amino-N-[1-(4-ethylphenyl)ethyl]-3-methoxybutanamide;hydrochloride
CID 120587047

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754516) is methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCc1ccc([C@@H](C)NC(=O)C[NH+]2CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is BXTFSPUTSVGTBS-CQSZACIVSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-4-15-5-7-16(8-6-15)14(2)20-18(22)13-21-11-9-17(10-12-21)19(23)24-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1.
What are the key properties of methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).