tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate

C15H26ClNO3 — CID 106439139

IUPACtert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCC(C)=CCl)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26ClNO3/c1-6-15(19-10-12(2)9-16)7-8-17(11-15)13(18)20-14(3,4)5/h9H,6-8,10-11H2,1-5H3
InChIKeyFMFUBDJBDFGLFE-UHFFFAOYSA-N
MW303.83 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate

tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate (PubChem CID 106439139) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
PubChem CID106439139
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCC(C)=CCl)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26ClNO3/c1-6-15(19-10-12(2)9-16)7-8-17(11-15)13(18)20-14(3,4)5/h9H,6-8,10-11H2,1-5H3
InChIKeyFMFUBDJBDFGLFE-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-(2,3-dichloroprop-2-enoxy)-3-ethylpiperidine-1-carboxylate
CID 83205696
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 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-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
CID 106938793
tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
CID 103916019
tert-butyl 4-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethoxy]piperidine-1-carboxylate
CID 103916054
3-(3-chloro-2-methylprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 106439385
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate (CID 106439139) is tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate is CCC1(OCC(C)=CCl)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is FMFUBDJBDFGLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO3/c1-6-15(19-10-12(2)9-16)7-8-17(11-15)13(18)20-14(3,4)5/h9H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 303.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 106439139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).