ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride

C21H40Cl2N2O5 — CID 66592062

IUPACethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2C[C@@H](C)CC2(OC)OC)CC1.Cl.Cl
InChIInChI=1S/C21H38N2O5.2ClH/c1-5-27-19(24)17-8-10-18(11-9-17)28-20(22-12-6-7-13-22)23-15-16(2)14-21(23,25-3)26-4;;/h16-18,20H,5-15H2,1-4H3;2*1H/t16-,17?,18?,20?;;/m0../s1
InChIKeyNYSLCVFTEQUMLR-GDYOKTQWSA-N
MW471.47 g/mol
LogP3.64
Rot. Bonds8

About ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride

ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 66592062) has the molecular formula C21H40Cl2N2O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
PubChem CID66592062
Molecular FormulaC21H40Cl2N2O5
Molecular Weight471.47 g/mol
Exact Mass470.23
IUPAC Nameethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2C[C@@H](C)CC2(OC)OC)CC1.Cl.Cl
InChIInChI=1S/C21H38N2O5.2ClH/c1-5-27-19(24)17-8-10-18(11-9-17)28-20(22-12-6-7-13-22)23-15-16(2)14-21(23,25-3)26-4;;/h16-18,20H,5-15H2,1-4H3;2*1H/t16-,17?,18?,20?;;/m0../s1
InChIKeyNYSLCVFTEQUMLR-GDYOKTQWSA-N
XLogP3.64
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2,2-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592324
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592322
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592323
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-(1-methoxy-1-oxopropan-2-yl)piperidine-4-carboxylate
CID 47016252
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylate
CID 12519345
ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride (CID 66592062) is ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride is CCOC(=O)C1CCC(OC(N2CCCC2)N2C[C@@H](C)CC2(OC)OC)CC1.Cl.Cl.
What is the InChIKey of ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is NYSLCVFTEQUMLR-GDYOKTQWSA-N. The full InChI is InChI=1S/C21H38N2O5.2ClH/c1-5-27-19(24)17-8-10-18(11-9-17)28-20(22-12-6-7-13-22)23-15-16(2)14-21(23,25-3)26-4;;/h16-18,20H,5-15H2,1-4H3;2*1H/t16-,17?,18?,20?;;/m0../s1.
What are the key properties of ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride?
ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S)-2,2-dimethoxy-4-methylpyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 66592062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).