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

C15H21BrNO2+ — CID 6939781

IUPACethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[NH+]1Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-2-19-15(18)14-8-3-4-9-17(14)11-12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyLAQBSUPSWDTOFH-CQSZACIVSA-O
MW327.24 g/mol
LogP1.95
Rot. Bonds4

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

ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate (PubChem CID 6939781) has the molecular formula C15H21BrNO2+ and a molecular weight of 327.24 g/mol. Its IUPAC name is ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
PubChem CID6939781
Molecular FormulaC15H21BrNO2+
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Nameethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[NH+]1Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-2-19-15(18)14-8-3-4-9-17(14)11-12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyLAQBSUPSWDTOFH-CQSZACIVSA-O
XLogP1.95
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(2,2-diphenylethyl)piperidin-1-ium-2-carboxylate
CID 6943132
ethyl (2S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6944035
ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 57444871
(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 82823611
ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate
CID 7030576
1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988447
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate (CID 6939781) is ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate is CCOC(=O)[C@H]1CCCC[NH+]1Cc1cccc(Br)c1.
What is the InChIKey of ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate?
The InChIKey is LAQBSUPSWDTOFH-CQSZACIVSA-O. The full InChI is InChI=1S/C15H20BrNO2/c1-2-19-15(18)14-8-3-4-9-17(14)11-12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate?
ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate has a molecular weight of 327.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 6939781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).