ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

C22H37NO8 — CID 66592008

IUPACethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(OC(=O)OC(C)C(=O)OC(C)(C)C)N2CCCC2)CC1
InChIInChI=1S/C22H37NO8/c1-6-27-19(25)16-9-11-17(12-10-16)29-20(23-13-7-8-14-23)30-21(26)28-15(2)18(24)31-22(3,4)5/h15-17,20H,6-14H2,1-5H3
InChIKeySJFPWCKOGACZRJ-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.39
Rot. Bonds8

About ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate

ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (PubChem CID 66592008) has the molecular formula C22H37NO8 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
PubChem CID66592008
Molecular FormulaC22H37NO8
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Nameethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(OC(=O)OC(C)C(=O)OC(C)(C)C)N2CCCC2)CC1
InChIInChI=1S/C22H37NO8/c1-6-27-19(25)16-9-11-17(12-10-16)29-20(23-13-7-8-14-23)30-21(26)28-15(2)18(24)31-22(3,4)5/h15-17,20H,6-14H2,1-5H3
InChIKeySJFPWCKOGACZRJ-UHFFFAOYSA-N
XLogP3.39
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]oxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 139988654
tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
CID 123542516
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592323
ethyl 4-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592322
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] piperidine-1-carboxylate
CID 91068339
tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66592251
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 70429777
ethyl 4-[[2,2-bis(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate;dihydrochloride
CID 66592324
ethyl 1-butan-2-ylpiperidine-4-carboxylate
CID 62027270
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 135076172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate (CID 66592008) is ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(OC(=O)OC(C)C(=O)OC(C)(C)C)N2CCCC2)CC1.
What is the InChIKey of ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
The InChIKey is SJFPWCKOGACZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO8/c1-6-27-19(25)16-9-11-17(12-10-16)29-20(23-13-7-8-14-23)30-21(26)28-15(2)18(24)31-22(3,4)5/h15-17,20H,6-14H2,1-5H3.
What are the key properties of ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate?
ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66592008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).