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

C22H40N2O5 — CID 66592323

IUPACethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1
InChIInChI=1S/C22H40N2O5/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/t17?,18-,19-,20?,22?/m1/s1
InChIKeyYYWPCICEDHWMPA-VCLIUJBWSA-N
MW412.57 g/mol
LogP2.63
Rot. Bonds10

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

ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (PubChem CID 66592323) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
PubChem CID66592323
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Nameethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1
InChIInChI=1S/C22H40N2O5/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/t17?,18-,19-,20?,22?/m1/s1
InChIKeyYYWPCICEDHWMPA-VCLIUJBWSA-N
XLogP2.63
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (CID 66592323) is ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(N2CCCC2)N2[C@@H](COC)CC[C@@H]2COC)CC1.
What is the InChIKey of ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The InChIKey is YYWPCICEDHWMPA-VCLIUJBWSA-N. The full InChI is InChI=1S/C22H40N2O5/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/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?
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 2.63, 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 is sourced from PubChem (CID 66592323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).