ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate

C15H21FNO2+ — CID 6939614

IUPACethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2ccccc2F)C1
InChIInChI=1S/C15H20FNO2/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-/m1/s1
InChIKeyAMKUTZRLOAXXMQ-CYBMUJFWSA-O
MW266.34 g/mol
LogP1.18
Rot. Bonds4

About ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 6939614) has the molecular formula C15H21FNO2+ and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID6939614
Molecular FormulaC15H21FNO2+
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2ccccc2F)C1
InChIInChI=1S/C15H20FNO2/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-/m1/s1
InChIKeyAMKUTZRLOAXXMQ-CYBMUJFWSA-O
XLogP1.18
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
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-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
ethyl (3S)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561943

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate (CID 6939614) is ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cc2ccccc2F)C1.
What is the InChIKey of ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is AMKUTZRLOAXXMQ-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H20FNO2/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-/m1/s1.
What are the key properties of ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6939614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).