ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate

C15H21NO3 — CID 24867811

IUPACethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
SMILESC=CC[C@](C)(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO3/c1-5-11-15(3,14(17)19-6-2)16-12-7-9-13(18-4)10-8-12/h5,7-10,16H,1,6,11H2,2-4H3/t15-/m0/s1
InChIKeyFBGBOFWMXXETSM-HNNXBMFYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds7

About ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate

ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate (PubChem CID 24867811) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
PubChem CID24867811
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
SMILESC=CC[C@](C)(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO3/c1-5-11-15(3,14(17)19-6-2)16-12-7-9-13(18-4)10-8-12/h5,7-10,16H,1,6,11H2,2-4H3/t15-/m0/s1
InChIKeyFBGBOFWMXXETSM-HNNXBMFYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
methyl 2-methyl-2-(4-methylanilino)hex-5-enoate
CID 113437919
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate?
The IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate (CID 24867811) is ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate?
The canonical SMILES for ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate is C=CC[C@](C)(Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate?
The InChIKey is FBGBOFWMXXETSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-11-15(3,14(17)19-6-2)16-12-7-9-13(18-4)10-8-12/h5,7-10,16H,1,6,11H2,2-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate?
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate has a molecular weight of 263.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate is sourced from PubChem (CID 24867811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).