tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate

C21H33NO2 — CID 170189050

IUPACtert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
SMILESCCCCN(CCCC)/C(=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO2/c1-6-8-15-22(16-9-7-2)19(20(23)24-21(3,4)5)17-18-13-11-10-12-14-18/h10-14,17H,6-9,15-16H2,1-5H3/b19-17-
InChIKeyYZKZDZNLIUUXDK-ZPHPHTNESA-N
MW331.50 g/mol
LogP5.27
Rot. Bonds9

About tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate

tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate (PubChem CID 170189050) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
PubChem CID170189050
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Nametert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
SMILESCCCCN(CCCC)/C(=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO2/c1-6-8-15-22(16-9-7-2)19(20(23)24-21(3,4)5)17-18-13-11-10-12-14-18/h10-14,17H,6-9,15-16H2,1-5H3/b19-17-
InChIKeyYZKZDZNLIUUXDK-ZPHPHTNESA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-benzylidenedecanoate
CID 150110674
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
CID 11778867
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
benzoic acid;dibutylcarbamic acid
CID 160812669
tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
CID 154711768
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
CID 68618448
(2E)-2-benzylidenehexanoic acid
CID 5354388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate (CID 170189050) is tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate is CCCCN(CCCC)/C(=C\c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate?
The InChIKey is YZKZDZNLIUUXDK-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H33NO2/c1-6-8-15-22(16-9-7-2)19(20(23)24-21(3,4)5)17-18-13-11-10-12-14-18/h10-14,17H,6-9,15-16H2,1-5H3/b19-17-.
What are the key properties of tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate?
tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate has a molecular weight of 331.50 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 170189050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).