ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate

C18H28NO5+ — CID 6944035

IUPACethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H27NO5/c1-5-24-18(20)14-8-6-7-11-19(14)12-13-9-10-15(21-2)17(23-4)16(13)22-3/h9-10,14H,5-8,11-12H2,1-4H3/p+1/t14-/m0/s1
InChIKeyWAHUZCMYTOEZBZ-AWEZNQCLSA-O
MW338.42 g/mol
LogP1.21
Rot. Bonds7

About ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate

ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate (PubChem CID 6944035) has the molecular formula C18H28NO5+ and a molecular weight of 338.42 g/mol. Its IUPAC name is ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
PubChem CID6944035
Molecular FormulaC18H28NO5+
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nameethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H27NO5/c1-5-24-18(20)14-8-6-7-11-19(14)12-13-9-10-15(21-2)17(23-4)16(13)22-3/h9-10,14H,5-8,11-12H2,1-4H3/p+1/t14-/m0/s1
InChIKeyWAHUZCMYTOEZBZ-AWEZNQCLSA-O
XLogP1.21
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 7446416
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
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2838021
methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741851
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate (CID 6944035) is ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate is CCOC(=O)[C@@H]1CCCC[NH+]1Cc1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
The InChIKey is WAHUZCMYTOEZBZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H27NO5/c1-5-24-18(20)14-8-6-7-11-19(14)12-13-9-10-15(21-2)17(23-4)16(13)22-3/h9-10,14H,5-8,11-12H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate?
ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 6944035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).