ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate

C28H40BrN3O6+2 — CID 54603959

IUPACethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCBr)C1.CCOC(=O)c1ccc[n+](CC[n+]2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C18H22N2O4.C10H18BrNO2/c1-3-23-17(21)15-7-5-9-19(13-15)11-12-20-10-6-8-16(14-20)18(22)24-4-2;1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h5-10,13-14H,3-4,11-12H2,1-2H3;9H,2-8H2,1H3/q+2;
InChIKeyBBFAQZGQNGYSOJ-UHFFFAOYSA-N
MW594.55 g/mol
LogP2.97
Rot. Bonds11

About ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate

ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate (PubChem CID 54603959) has the molecular formula C28H40BrN3O6+2 and a molecular weight of 594.55 g/mol. Its IUPAC name is ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate
PubChem CID54603959
Molecular FormulaC28H40BrN3O6+2
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC Nameethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCBr)C1.CCOC(=O)c1ccc[n+](CC[n+]2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C18H22N2O4.C10H18BrNO2/c1-3-23-17(21)15-7-5-9-19(13-15)11-12-20-10-6-8-16(14-20)18(22)24-4-2;1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h5-10,13-14H,3-4,11-12H2,1-2H3;9H,2-8H2,1H3/q+2;
InChIKeyBBFAQZGQNGYSOJ-UHFFFAOYSA-N
XLogP2.97
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
CID 70203449
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl (3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-3-carboxylate
CID 103785584

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate (CID 54603959) is ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate is CCOC(=O)C1CCCN(CCBr)C1.CCOC(=O)c1ccc[n+](CC[n+]2cccc(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is BBFAQZGQNGYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.C10H18BrNO2/c1-3-23-17(21)15-7-5-9-19(13-15)11-12-20-10-6-8-16(14-20)18(22)24-4-2;1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h5-10,13-14H,3-4,11-12H2,1-2H3;9H,2-8H2,1H3/q+2;.
What are the key properties of ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate?
ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 594.55 g/mol, XLogP of 2.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 54603959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).