ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate

C17H26NO4+ — CID 7446416

IUPACethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1cccc(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-4-22-17(19)14-9-5-6-11-18(14)12-13-8-7-10-15(20-2)16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyVIYLPDZNIDKOAO-AWEZNQCLSA-O
MW308.40 g/mol
LogP1.20
Rot. Bonds6

About ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate

ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate (PubChem CID 7446416) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
PubChem CID7446416
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nameethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1cccc(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-4-22-17(19)14-9-5-6-11-18(14)12-13-8-7-10-15(20-2)16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyVIYLPDZNIDKOAO-AWEZNQCLSA-O
XLogP1.20
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6944035
ethyl (2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-2-carboxylate
CID 6939950
ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6939781
ethyl (2R)-1-(2,2-diphenylethyl)piperidin-1-ium-2-carboxylate
CID 6943132
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368833
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 6983714
ethyl 2-(2-cyclopentyl-3-methoxyphenyl)acetate
CID 142671917
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate (CID 7446416) is ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate is CCOC(=O)[C@@H]1CCCC[NH+]1Cc1cccc(OC)c1OC.
What is the InChIKey of ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The InChIKey is VIYLPDZNIDKOAO-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H25NO4/c1-4-22-17(19)14-9-5-6-11-18(14)12-13-8-7-10-15(20-2)16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 7446416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).