tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate

C15H24N2O3S — CID 83205985

IUPACtert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCc2cscn2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O3S/c1-5-15(19-8-12-9-21-11-16-12)6-7-17(10-15)13(18)20-14(2,3)4/h9,11H,5-8,10H2,1-4H3
InChIKeyXLLWRPRHTCCFAS-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 83205985) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
PubChem CID83205985
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Nametert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCc2cscn2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O3S/c1-5-15(19-8-12-9-21-11-16-12)6-7-17(10-15)13(18)20-14(2,3)4/h9,11H,5-8,10H2,1-4H3
InChIKeyXLLWRPRHTCCFAS-UHFFFAOYSA-N
XLogP3.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.45
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-[(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-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 103916132
tert-butyl 4-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]piperidine-1-carboxylate
CID 103916065
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-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 4-ethyl-4-[(1-methylimidazol-2-yl)methoxy]piperidine-1-carboxylate
CID 106938775
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate (CID 83205985) is tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate is CCC1(OCc2cscn2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is XLLWRPRHTCCFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-15(19-8-12-9-21-11-16-12)6-7-17(10-15)13(18)20-14(2,3)4/h9,11H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 312.43 g/mol, XLogP of 3.45, 4 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-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 83205985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).