methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate

C14H19NO2 — CID 23003531

IUPACmethyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-6-7-12(15)10(9-11)5-8-13(16)17-4/h5-9H,15H2,1-4H3/b8-5+
InChIKeyPFLRQSPRCFOYFC-VMPITWQZSA-N
MW233.31 g/mol
LogP2.75
Rot. Bonds2

About methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate

methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate (PubChem CID 23003531) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
PubChem CID23003531
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-6-7-12(15)10(9-11)5-8-13(16)17-4/h5-9H,15H2,1-4H3/b8-5+
InChIKeyPFLRQSPRCFOYFC-VMPITWQZSA-N
XLogP2.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 143107011
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate (CID 23003531) is methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate?
The InChIKey is PFLRQSPRCFOYFC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)11-6-7-12(15)10(9-11)5-8-13(16)17-4/h5-9H,15H2,1-4H3/b8-5+.
What are the key properties of methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate?
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 23003531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).