tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate

C17H33NO5 — CID 103916089

IUPACtert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
SMILESCCOC(COC1(CC)CCN(C(=O)OC(C)(C)C)C1)OCC
InChIInChI=1S/C17H33NO5/c1-7-17(22-12-14(20-8-2)21-9-3)10-11-18(13-17)15(19)23-16(4,5)6/h14H,7-13H2,1-6H3
InChIKeyZOMPTNSIWXAZID-UHFFFAOYSA-N
MW331.45 g/mol
LogP3.19
Rot. Bonds8

About tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate

tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate (PubChem CID 103916089) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
PubChem CID103916089
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Nametert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
SMILESCCOC(COC1(CC)CCN(C(=O)OC(C)(C)C)C1)OCC
InChIInChI=1S/C17H33NO5/c1-7-17(22-12-14(20-8-2)21-9-3)10-11-18(13-17)15(19)23-16(4,5)6/h14H,7-13H2,1-6H3
InChIKeyZOMPTNSIWXAZID-UHFFFAOYSA-N
XLogP3.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
CID 106439139
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
CID 106938793
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
CID 106938800
tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
CID 113351233
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate (CID 103916089) is tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate is CCOC(COC1(CC)CCN(C(=O)OC(C)(C)C)C1)OCC.
What is the InChIKey of tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is ZOMPTNSIWXAZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-7-17(22-12-14(20-8-2)21-9-3)10-11-18(13-17)15(19)23-16(4,5)6/h14H,7-13H2,1-6H3.
What are the key properties of tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 331.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 103916089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).