ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate

C16H23NO4 — CID 66206737

IUPACethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h6-10,13-14,19H,5H2,1-4H3,(H,17,18)
InChIKeyZICPEBRSEQXDRW-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.70
Rot. Bonds6

About ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate

ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate (PubChem CID 66206737) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
PubChem CID66206737
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h6-10,13-14,19H,5H2,1-4H3,(H,17,18)
InChIKeyZICPEBRSEQXDRW-UHFFFAOYSA-N
XLogP1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
CID 66205926
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
CID 66205925
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl 2-(4-tert-butylphenyl)-2-(cyclopropylamino)acetate
CID 60796035
ethyl 2-(4-tert-butylphenyl)-2-(propan-2-ylamino)propanoate
CID 60786846
ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
CID 66205117
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate (CID 66206737) is ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate?
The InChIKey is ZICPEBRSEQXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-15(20)13(17-10-18)14(19)11-6-8-12(9-7-11)16(2,3)4/h6-10,13-14,19H,5H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate?
ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate has a molecular weight of 293.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 66206737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).