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

C15H21ClNO2+ — CID 6939655

IUPACethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2/c1-2-19-15(18)13-7-5-9-17(11-13)10-12-6-3-4-8-14(12)16/h3-4,6,8,13H,2,5,7,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyANHCYNHTKSMBLG-ZDUSSCGKSA-O
MW282.79 g/mol
LogP1.70
Rot. Bonds4

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

ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 6939655) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID6939655
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Nameethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2/c1-2-19-15(18)13-7-5-9-17(11-13)10-12-6-3-4-8-14(12)16/h3-4,6,8,13H,2,5,7,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyANHCYNHTKSMBLG-ZDUSSCGKSA-O
XLogP1.70
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 7150366
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
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
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate (CID 6939655) is ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2ccccc2Cl)C1.
What is the InChIKey of ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is ANHCYNHTKSMBLG-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20ClNO2/c1-2-19-15(18)13-7-5-9-17(11-13)10-12-6-3-4-8-14(12)16/h3-4,6,8,13H,2,5,7,9-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 282.79 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6939655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).