tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate

C15H19NO4 — CID 118047130

IUPACtert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cccc(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H19NO4/c1-9(2)13(17)19-11-8-6-7-10(12(11)16)14(18)20-15(3,4)5/h6-8H,1,16H2,2-5H3
InChIKeyOCOYHGORODDHFN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate

tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 118047130) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
PubChem CID118047130
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1cccc(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H19NO4/c1-9(2)13(17)19-11-8-6-7-10(12(11)16)14(18)20-15(3,4)5/h6-8H,1,16H2,2-5H3
InChIKeyOCOYHGORODDHFN-UHFFFAOYSA-N
XLogP2.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate
CID 142638508
[2-(2-aminobenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968489
[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
CID 118047572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate (CID 118047130) is tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1cccc(C(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is OCOYHGORODDHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)13(17)19-11-8-6-7-10(12(11)16)14(18)20-15(3,4)5/h6-8H,1,16H2,2-5H3.
What are the key properties of tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate?
tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 277.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 118047130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).