tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

C20H23N3O4 — CID 171527701

IUPACtert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)16-6-4-5-15(13-16)14-21/h4-8,13H,9-12H2,1-3H3/b8-7+
InChIKeyIRWXHDVKTWSREG-BQYQJAHWSA-N
MW369.42 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (PubChem CID 171527701) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
PubChem CID171527701
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)16-6-4-5-15(13-16)14-21/h4-8,13H,9-12H2,1-3H3/b8-7+
InChIKeyIRWXHDVKTWSREG-BQYQJAHWSA-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-(4-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527688
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
CID 155228037
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527631
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
CID 131746026
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate (CID 171527701) is tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The InChIKey is IRWXHDVKTWSREG-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)16-6-4-5-15(13-16)14-21/h4-8,13H,9-12H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-4-(3-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-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 171527701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).