5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride

C15H22Cl2N2O5 — CID 175793234

IUPAC5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCCOC(=O)CO[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1.Cl.Cl
InChIInChI=1S/C15H20N2O5.2ClH/c1-2-21-14(18)10-22-12-5-6-17(9-12)8-11-3-4-13(15(19)20)16-7-11;;/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20);2*1H/t12-;;/m1../s1
InChIKeyIHZDPFVZEPHMII-CURYUGHLSA-N
MW381.26 g/mol
LogP1.78
Rot. Bonds7

About 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride

5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride (PubChem CID 175793234) has the molecular formula C15H22Cl2N2O5 and a molecular weight of 381.26 g/mol. Its IUPAC name is 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
PubChem CID175793234
Molecular FormulaC15H22Cl2N2O5
Molecular Weight381.26 g/mol
Exact Mass380.09
IUPAC Name5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCCOC(=O)CO[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1.Cl.Cl
InChIInChI=1S/C15H20N2O5.2ClH/c1-2-21-14(18)10-22-12-5-6-17(9-12)8-11-3-4-13(15(19)20)16-7-11;;/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20);2*1H/t12-;;/m1../s1
InChIKeyIHZDPFVZEPHMII-CURYUGHLSA-N
XLogP1.78
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 175793137
5-[(3-methoxypyrrolidin-1-yl)methyl]-N-methylpyridine-2-carboxamide
CID 171490318
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
CID 166270839
5-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carboxylic acid
CID 117213210
5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylic acid;hydrochloride
CID 156739311
5-[(4-methylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 170756022
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 122641315
ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate
CID 23384248
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
5-[(3-ethoxypiperidin-1-yl)methyl]-N-propylpyridin-2-amine
CID 62207953
5-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 81098919

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride (CID 175793234) is 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride is CCOC(=O)CO[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1.Cl.Cl.
What is the InChIKey of 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The InChIKey is IHZDPFVZEPHMII-CURYUGHLSA-N. The full InChI is InChI=1S/C15H20N2O5.2ClH/c1-2-21-14(18)10-22-12-5-6-17(9-12)8-11-3-4-13(15(19)20)16-7-11;;/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,20);2*1H/t12-;;/m1../s1.
What are the key properties of 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride has a molecular weight of 381.26 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 175793234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).