tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate

C16H23NO3 — CID 101142383

IUPACtert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
SMILESC/C(=C\C(=O)OC(C)(C)C)c1ccc(OCCN)cc1
InChIInChI=1S/C16H23NO3/c1-12(11-15(18)20-16(2,3)4)13-5-7-14(8-6-13)19-10-9-17/h5-8,11H,9-10,17H2,1-4H3/b12-11+
InChIKeyVXACERYPHGOQAH-VAWYXSNFSA-N
MW277.36 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate

tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate (PubChem CID 101142383) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
PubChem CID101142383
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
SMILESC/C(=C\C(=O)OC(C)(C)C)c1ccc(OCCN)cc1
InChIInChI=1S/C16H23NO3/c1-12(11-15(18)20-16(2,3)4)13-5-7-14(8-6-13)19-10-9-17/h5-8,11H,9-10,17H2,1-4H3/b12-11+
InChIKeyVXACERYPHGOQAH-VAWYXSNFSA-N
XLogP2.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
(E)-1-[4-(2-aminoethoxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102366350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate (CID 101142383) is tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate is C/C(=C\C(=O)OC(C)(C)C)c1ccc(OCCN)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate?
The InChIKey is VXACERYPHGOQAH-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(11-15(18)20-16(2,3)4)13-5-7-14(8-6-13)19-10-9-17/h5-8,11H,9-10,17H2,1-4H3/b12-11+.
What are the key properties of tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate?
tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate has a molecular weight of 277.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate is sourced from PubChem (CID 101142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).