tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate

C19H21N3O3 — CID 123239038

IUPACtert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]C(C#N)=Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-10-9-17(13-22)24-16-7-5-14(6-8-16)11-15(12-20)21-4/h5-8,11,17H,9-10,13H2,1-3H3
InChIKeyYUAPIBXREYDWKK-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 123239038) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID123239038
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]C(C#N)=Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-10-9-17(13-22)24-16-7-5-14(6-8-16)11-15(12-20)21-4/h5-8,11,17H,9-10,13H2,1-3H3
InChIKeyYUAPIBXREYDWKK-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate (CID 123239038) is tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate is [C-]#[N+]C(C#N)=Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is YUAPIBXREYDWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-10-9-17(13-22)24-16-7-5-14(6-8-16)11-15(12-20)21-4/h5-8,11,17H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123239038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).