ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride

C15H22ClNO2 — CID 158550449

IUPACethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
SMILESCCOC(=O)c1cccc([C@@H]2CC[NH2+]C[C@@H]2C)c1.[Cl-]
InChIInChI=1S/C15H21NO2.ClH/c1-3-18-15(17)13-6-4-5-12(9-13)14-7-8-16-10-11(14)2;/h4-6,9,11,14,16H,3,7-8,10H2,1-2H3;1H/t11-,14+;/m0./s1
InChIKeyBAXRFRZMYOKRJP-YECZQDJWSA-N
MW283.80 g/mol
LogP-1.45
Rot. Bonds3

About ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride

ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride (PubChem CID 158550449) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride.

Molecular Properties

Compound Nameethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
PubChem CID158550449
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nameethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
SMILESCCOC(=O)c1cccc([C@@H]2CC[NH2+]C[C@@H]2C)c1.[Cl-]
InChIInChI=1S/C15H21NO2.ClH/c1-3-18-15(17)13-6-4-5-12(9-13)14-7-8-16-10-11(14)2;/h4-6,9,11,14,16H,3,7-8,10H2,1-2H3;1H/t11-,14+;/m0./s1
InChIKeyBAXRFRZMYOKRJP-YECZQDJWSA-N
XLogP-1.45
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
CID 58617185
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
CID 135039804
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(2-phenyloxan-4-yl)benzoate
CID 134942481
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride?
The IUPAC name of ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride (CID 158550449) is ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride.
What is the SMILES notation for ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride?
The canonical SMILES for ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride is CCOC(=O)c1cccc([C@@H]2CC[NH2+]C[C@@H]2C)c1.[Cl-].
What is the InChIKey of ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride?
The InChIKey is BAXRFRZMYOKRJP-YECZQDJWSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-3-18-15(17)13-6-4-5-12(9-13)14-7-8-16-10-11(14)2;/h4-6,9,11,14,16H,3,7-8,10H2,1-2H3;1H/t11-,14+;/m0./s1.
What are the key properties of ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride?
ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride has a molecular weight of 283.80 g/mol, XLogP of -1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride is sourced from PubChem (CID 158550449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).