tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate

C22H30N4O4 — CID 6147627

IUPACtert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C(C#N)=C1/CCC(C2CC/C(=C(/C#N)C(=O)OC(C)(C)C)N2)N1
InChIInChI=1S/C22H30N4O4/c1-21(2,3)29-19(27)13(11-23)15-7-9-17(25-15)18-10-8-16(26-18)14(12-24)20(28)30-22(4,5)6/h17-18,25-26H,7-10H2,1-6H3/b15-13-,16-14+
InChIKeyMQYOUGDNKUGORR-VCFJNTAESA-N
MW414.51 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate

tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate (PubChem CID 6147627) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate
PubChem CID6147627
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C(C#N)=C1/CCC(C2CC/C(=C(/C#N)C(=O)OC(C)(C)C)N2)N1
InChIInChI=1S/C22H30N4O4/c1-21(2,3)29-19(27)13(11-23)15-7-9-17(25-15)18-10-8-16(26-18)14(12-24)20(28)30-22(4,5)6/h17-18,25-26H,7-10H2,1-6H3/b15-13-,16-14+
InChIKeyMQYOUGDNKUGORR-VCFJNTAESA-N
XLogP2.73
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate with MolForge

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Related Compounds

methyl (2R,5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-2-carboxylate
CID 92857548
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate (CID 6147627) is tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate is CC(C)(C)OC(=O)/C(C#N)=C1/CCC(C2CC/C(=C(/C#N)C(=O)OC(C)(C)C)N2)N1.
What is the InChIKey of tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate?
The InChIKey is MQYOUGDNKUGORR-VCFJNTAESA-N. The full InChI is InChI=1S/C22H30N4O4/c1-21(2,3)29-19(27)13(11-23)15-7-9-17(25-15)18-10-8-16(26-18)14(12-24)20(28)30-22(4,5)6/h17-18,25-26H,7-10H2,1-6H3/b15-13-,16-14+.
What are the key properties of tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate?
tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate has a molecular weight of 414.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 6147627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).