tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate

C18H23N3O4 — CID 168522404

IUPACtert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2NC(=O)CC#N)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-11-9-13(12-21)24-15-7-5-4-6-14(15)20-16(22)8-10-19/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyVVVPAMUXHBPRED-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 168522404) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
PubChem CID168522404
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2NC(=O)CC#N)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-11-9-13(12-21)24-15-7-5-4-6-14(15)20-16(22)8-10-19/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyVVVPAMUXHBPRED-UHFFFAOYSA-N
XLogP2.93
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751
tert-butyl 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenoxy]pyrrolidine-1-carboxylate
CID 168539085
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 4-[2-(7-oxooctylamino)phenoxy]piperidine-1-carboxylate
CID 54060976
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate (CID 168522404) is tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2NC(=O)CC#N)C1.
What is the InChIKey of tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VVVPAMUXHBPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-11-9-13(12-21)24-15-7-5-4-6-14(15)20-16(22)8-10-19/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168522404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).