tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

C20H23N3O4 — CID 171527688

IUPACtert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-12-10-22(11-13-23)18(25)9-8-17(24)16-6-4-15(14-21)5-7-16/h4-9H,10-13H2,1-3H3/b9-8+
InChIKeyXDAPLKUJIYSGRT-CMDGGOBGSA-N
MW369.42 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (PubChem CID 171527688) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
PubChem CID171527688
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-12-10-22(11-13-23)18(25)9-8-17(24)16-6-4-15(14-21)5-7-16/h4-9H,10-13H2,1-3H3/b9-8+
InChIKeyXDAPLKUJIYSGRT-CMDGGOBGSA-N
XLogP2.38
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 69461110
tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527631
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (CID 171527688) is tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The InChIKey is XDAPLKUJIYSGRT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-12-10-22(11-13-23)18(25)9-8-17(24)16-6-4-15(14-21)5-7-16/h4-9H,10-13H2,1-3H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 171527688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).