(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate

C22H26N2O7 — CID 46905504

IUPAC(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2O3.C4H4O4/c1-12(22-16-7-3-13(11-19)4-8-16)18(21)23-17-9-14-5-6-15(10-17)20(14)2;5-3(6)1-2-4(7)8/h3-4,7-8,12,14-15,17H,5-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCSBFJBVTBOSMHC-BTJKTKAUSA-N
MW430.46 g/mol
LogP2.21
Rot. Bonds6

About (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate

(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate (PubChem CID 46905504) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate
PubChem CID46905504
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2O3.C4H4O4/c1-12(22-16-7-3-13(11-19)4-8-16)18(21)23-17-9-14-5-6-15(10-17)20(14)2;5-3(6)1-2-4(7)8/h3-4,7-8,12,14-15,17H,5-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCSBFJBVTBOSMHC-BTJKTKAUSA-N
XLogP2.21
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-naphthalen-2-yloxypropanoate
CID 15201664
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984318
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
CID 6604752
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
(2R)-2-(4-cyanophenoxy)-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]propanamide
CID 94796902
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
CID 2769058
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate?
The IUPAC name of (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate (CID 46905504) is (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate?
The InChIKey is CSBFJBVTBOSMHC-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H22N2O3.C4H4O4/c1-12(22-16-7-3-13(11-19)4-8-16)18(21)23-17-9-14-5-6-15(10-17)20(14)2;5-3(6)1-2-4(7)8/h3-4,7-8,12,14-15,17H,5-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate?
(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate has a molecular weight of 430.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 46905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).