tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate

C17H29N3O3 — CID 106938800

IUPACtert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
SMILESCCn1ccnc1COC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O3/c1-6-17(22-12-14-18-9-11-19(14)7-2)8-10-20(13-17)15(21)23-16(3,4)5/h9,11H,6-8,10,12-13H2,1-5H3
InChIKeyAJDRDMCEOKZZNI-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 106938800) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
PubChem CID106938800
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
SMILESCCn1ccnc1COC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O3/c1-6-17(22-12-14-18-9-11-19(14)7-2)8-10-20(13-17)15(21)23-16(3,4)5/h9,11H,6-8,10,12-13H2,1-5H3
InChIKeyAJDRDMCEOKZZNI-UHFFFAOYSA-N
XLogP3.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate
CID 106938825
tert-butyl 4-ethyl-4-[(1-methylimidazol-2-yl)methoxy]piperidine-1-carboxylate
CID 106938775
tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
CID 83205985
tert-butyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-ethylpyrrolidine-1-carboxylate
CID 103916084
tert-butyl 3-ethyl-3-[(3-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 103916082
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 103916132
tert-butyl (2S)-2-[(1-ethylimidazol-2-yl)methylamino]-6-azaspiro[2.5]octane-6-carboxylate
CID 99965018
tert-butyl 4-[(5-bromofuran-2-yl)methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916047
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
CID 113351233
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
CID 106938793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate (CID 106938800) is tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate is CCn1ccnc1COC1(CC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is AJDRDMCEOKZZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-17(22-12-14-18-9-11-19(14)7-2)8-10-20(13-17)15(21)23-16(3,4)5/h9,11H,6-8,10,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106938800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).