ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate

C21H25ClNO3+ — CID 7446373

IUPACethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C21H24ClNO3/c1-2-25-21(24)17-6-4-12-23(15-17)14-16-5-3-7-20(13-16)26-19-10-8-18(22)9-11-19/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3/p+1/t17-/m0/s1
InChIKeyJPSXRMCIHYDRCI-KRWDZBQOSA-O
MW374.89 g/mol
LogP3.49
Rot. Bonds6

About ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate (PubChem CID 7446373) has the molecular formula C21H25ClNO3+ and a molecular weight of 374.89 g/mol. Its IUPAC name is ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
PubChem CID7446373
Molecular FormulaC21H25ClNO3+
Molecular Weight374.89 g/mol
Exact Mass374.15
IUPAC Nameethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C21H24ClNO3/c1-2-25-21(24)17-6-4-12-23(15-17)14-16-5-3-7-20(13-16)26-19-10-8-18(22)9-11-19/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3/p+1/t17-/m0/s1
InChIKeyJPSXRMCIHYDRCI-KRWDZBQOSA-O
XLogP3.49
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
CID 7439336
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
CID 7444215
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate (CID 7446373) is ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is JPSXRMCIHYDRCI-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H24ClNO3/c1-2-25-21(24)17-6-4-12-23(15-17)14-16-5-3-7-20(13-16)26-19-10-8-18(22)9-11-19/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7446373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).