ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate

C20H30NO5+ — CID 6977814

IUPACethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C(=O)CC)cc2)CC1
InChIInChI=1S/C20H29NO5/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2/h5-8,16-17,22H,3-4,9-14H2,1-2H3/p+1/t17-/m1/s1
InChIKeyWENNAAINPATABD-QGZVFWFLSA-O
MW364.46 g/mol
LogP0.88
Rot. Bonds9

About ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate (PubChem CID 6977814) has the molecular formula C20H30NO5+ and a molecular weight of 364.46 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
PubChem CID6977814
Molecular FormulaC20H30NO5+
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC Nameethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C(=O)CC)cc2)CC1
InChIInChI=1S/C20H29NO5/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2/h5-8,16-17,22H,3-4,9-14H2,1-2H3/p+1/t17-/m1/s1
InChIKeyWENNAAINPATABD-QGZVFWFLSA-O
XLogP0.88
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 2381859
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate (CID 6977814) is ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C(=O)CC)cc2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WENNAAINPATABD-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H29NO5/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2/h5-8,16-17,22H,3-4,9-14H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate has a molecular weight of 364.46 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6977814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).