ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride

C22H42Cl2N2O5 — CID 66592322

IUPACethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1.Cl.Cl
InChIInChI=1S/C22H40N2O5.2ClH/c1-4-28-21(25)17-7-11-20(12-8-17)29-22(23-13-5-6-14-23)24-18(15-26-2)9-10-19(24)16-27-3;;/h17-20,22H,4-16H2,1-3H3;2*1H/t17?,18-,19-,20?,22?;;/m1../s1
InChIKeyUNPWULOELSDVOO-VRNJHJLISA-N
MW485.49 g/mol
LogP3.47
Rot. Bonds10

About ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride

ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 66592322) has the molecular formula C22H42Cl2N2O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
PubChem CID66592322
Molecular FormulaC22H42Cl2N2O5
Molecular Weight485.49 g/mol
Exact Mass484.25
IUPAC Nameethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1.Cl.Cl
InChIInChI=1S/C22H40N2O5.2ClH/c1-4-28-21(25)17-7-11-20(12-8-17)29-22(23-13-5-6-14-23)24-18(15-26-2)9-10-19(24)16-27-3;;/h17-20,22H,4-16H2,1-3H3;2*1H/t17?,18-,19-,20?,22?;;/m1../s1
InChIKeyUNPWULOELSDVOO-VRNJHJLISA-N
XLogP3.47
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride with MolForge

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Related Compounds

ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592323
ethyl 4-[[2,2-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592324
ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592062
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 4-[1-[2-(methoxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethoxy]cyclohexane-1-carboxylate
CID 66591873
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
ethyl 1-(1-methoxy-1-oxopropan-2-yl)piperidine-4-carboxylate
CID 47016252
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride (CID 66592322) is ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride is CCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1.Cl.Cl.
What is the InChIKey of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is UNPWULOELSDVOO-VRNJHJLISA-N. The full InChI is InChI=1S/C22H40N2O5.2ClH/c1-4-28-21(25)17-7-11-20(12-8-17)29-22(23-13-5-6-14-23)24-18(15-26-2)9-10-19(24)16-27-3;;/h17-20,22H,4-16H2,1-3H3;2*1H/t17?,18-,19-,20?,22?;;/m1../s1.
What are the key properties of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 485.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 66592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).