tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate

C19H26N2O3 — CID 113351233

IUPACtert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCc2ccccc2C#N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O3/c1-5-19(23-13-16-9-7-6-8-15(16)12-20)10-11-21(14-19)17(22)24-18(2,3)4/h6-9H,5,10-11,13-14H2,1-4H3
InChIKeyHIAJVFOGKCHSFD-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate

tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate (PubChem CID 113351233) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
PubChem CID113351233
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCc2ccccc2C#N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O3/c1-5-19(23-13-16-9-7-6-8-15(16)12-20)10-11-21(14-19)17(22)24-18(2,3)4/h6-9H,5,10-11,13-14H2,1-4H3
InChIKeyHIAJVFOGKCHSFD-UHFFFAOYSA-N
XLogP3.86
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-ethyl-3-[(3-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 103916082
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
CID 83205985
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-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
CID 106938800
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-ethylpyrrolidine-1-carboxylate
CID 103916084
tert-butyl 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 103916132
tert-butyl 3-ethyl-3-(furan-3-ylmethoxy)piperidine-1-carboxylate
CID 103916363
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-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate (CID 113351233) is tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate is CCC1(OCc2ccccc2C#N)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is HIAJVFOGKCHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-19(23-13-16-9-7-6-8-15(16)12-20)10-11-21(14-19)17(22)24-18(2,3)4/h6-9H,5,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyanophenyl)methoxy]-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 113351233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).