tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate

C15H21NO3 — CID 132917640

IUPACtert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate
SMILESC=C(CC(O)C(=O)OC(C)(C)C)c1ccccc1N
InChIInChI=1S/C15H21NO3/c1-10(11-7-5-6-8-12(11)16)9-13(17)14(18)19-15(2,3)4/h5-8,13,17H,1,9,16H2,2-4H3
InChIKeyHXKCBOKOVGBJBI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate

tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate (PubChem CID 132917640) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate
PubChem CID132917640
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate
SMILESC=C(CC(O)C(=O)OC(C)(C)C)c1ccccc1N
InChIInChI=1S/C15H21NO3/c1-10(11-7-5-6-8-12(11)16)9-13(17)14(18)19-15(2,3)4/h5-8,13,17H,1,9,16H2,2-4H3
InChIKeyHXKCBOKOVGBJBI-UHFFFAOYSA-N
XLogP2.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate?
The IUPAC name of tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate (CID 132917640) is tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate.
What is the SMILES notation for tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate?
The canonical SMILES for tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate is C=C(CC(O)C(=O)OC(C)(C)C)c1ccccc1N.
What is the InChIKey of tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate?
The InChIKey is HXKCBOKOVGBJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(11-7-5-6-8-12(11)16)9-13(17)14(18)19-15(2,3)4/h5-8,13,17H,1,9,16H2,2-4H3.
What are the key properties of tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate?
tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate is sourced from PubChem (CID 132917640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).