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

C16H27N3O3 — CID 106938825

IUPACtert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate
SMILESCCn1ccnc1COC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O3/c1-6-18-10-8-17-13(18)11-21-16(5)7-9-19(12-16)14(20)22-15(2,3)4/h8,10H,6-7,9,11-12H2,1-5H3
InChIKeyABINGFOOCUEFGD-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.82
Rot. Bonds4

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

tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate (PubChem CID 106938825) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate
PubChem CID106938825
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate
SMILESCCn1ccnc1COC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O3/c1-6-18-10-8-17-13(18)11-21-16(5)7-9-19(12-16)14(20)22-15(2,3)4/h8,10H,6-7,9,11-12H2,1-5H3
InChIKeyABINGFOOCUEFGD-UHFFFAOYSA-N
XLogP2.82
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
CID 106938800
tert-butyl 3-methyl-3-[2-(2-methylimidazol-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103916252
tert-butyl 3-methyl-3-(1,2-oxazol-5-ylmethoxy)pyrrolidine-1-carboxylate
CID 83207577
tert-butyl 3-methyl-3-(pyridin-3-ylmethoxy)pyrrolidine-1-carboxylate
CID 83207669
tert-butyl 3-methyl-3-[(1-methylpyrazol-4-yl)methoxy]pyrrolidine-1-carboxylate
CID 83206642
tert-butyl (2S)-2-[(1-ethylimidazol-2-yl)methylamino]-6-azaspiro[2.5]octane-6-carboxylate
CID 99965018
tert-butyl 4-ethyl-4-[(1-methylimidazol-2-yl)methoxy]piperidine-1-carboxylate
CID 106938775
tert-butyl 3-methyl-3-[(2-methyltetrazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 107044470
tert-butyl 3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 83207230
tert-butyl 4-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]piperidine-1-carboxylate
CID 103915919
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate (CID 106938825) is tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate is CCn1ccnc1COC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is ABINGFOOCUEFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-6-18-10-8-17-13(18)11-21-16(5)7-9-19(12-16)14(20)22-15(2,3)4/h8,10H,6-7,9,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 106938825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).