tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate

C17H22N2O3 — CID 24902825

IUPACtert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(C#N)c2)C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-7-14(11-19)12-21-15-6-4-5-13(9-15)10-18/h4-6,9,14H,7-8,11-12H2,1-3H3
InChIKeyPGAZLKLHCBVZCC-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 24902825) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID24902825
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(C#N)c2)C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-7-14(11-19)12-21-15-6-4-5-13(9-15)10-18/h4-6,9,14H,7-8,11-12H2,1-3H3
InChIKeyPGAZLKLHCBVZCC-UHFFFAOYSA-N
XLogP3.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate (CID 24902825) is tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PGAZLKLHCBVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-7-14(11-19)12-21-15-6-4-5-13(9-15)10-18/h4-6,9,14H,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-cyanophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).