tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane

C25H40N2O4 — CID 144802186

IUPACtert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane
SMILESC=C/C(=C\C=C/C)C1(C(C#N)C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.CCC
InChIInChI=1S/C22H32N2O4.C3H8/c1-7-10-11-17(8-2)22(18(16-23)19(25)27-9-3)12-14-24(15-13-22)20(26)28-21(4,5)6;1-3-2/h7-8,10-11,18H,2,9,12-15H2,1,3-6H3;3H2,1-2H3/b10-7-,17-11+;
InChIKeyGZAIVUAWKDMXBX-FKCXBDTJSA-N
MW432.61 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane

tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane (PubChem CID 144802186) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane
PubChem CID144802186
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nametert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane
SMILESC=C/C(=C\C=C/C)C1(C(C#N)C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.CCC
InChIInChI=1S/C22H32N2O4.C3H8/c1-7-10-11-17(8-2)22(18(16-23)19(25)27-9-3)12-14-24(15-13-22)20(26)28-21(4,5)6;1-3-2/h7-8,10-11,18H,2,9,12-15H2,1,3-6H3;3H2,1-2H3/b10-7-,17-11+;
InChIKeyGZAIVUAWKDMXBX-FKCXBDTJSA-N
XLogP5.81
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
tert-butyl 4-(1-cyano-2-oxopropyl)-4-methylpiperidine-1-carboxylate
CID 118447523
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane?
The IUPAC name of tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane (CID 144802186) is tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane.
What is the SMILES notation for tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane?
The canonical SMILES for tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane is C=C/C(=C\C=C/C)C1(C(C#N)C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.CCC.
What is the InChIKey of tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane?
The InChIKey is GZAIVUAWKDMXBX-FKCXBDTJSA-N. The full InChI is InChI=1S/C22H32N2O4.C3H8/c1-7-10-11-17(8-2)22(18(16-23)19(25)27-9-3)12-14-24(15-13-22)20(26)28-21(4,5)6;1-3-2/h7-8,10-11,18H,2,9,12-15H2,1,3-6H3;3H2,1-2H3/b10-7-,17-11+;.
What are the key properties of tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane?
tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane has a molecular weight of 432.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidine-1-carboxylate;propane is sourced from PubChem (CID 144802186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).