ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate

C17H23NO4 — CID 11392578

IUPACethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate
SMILESC=CC[C@H](C(C)=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO4/c1-5-7-15(12(3)19)16(17(20)22-6-2)18-13-8-10-14(21-4)11-9-13/h5,8-11,15-16,18H,1,6-7H2,2-4H3/t15-,16+/m1/s1
InChIKeyOJRYXDWFEYTMLF-CVEARBPZSA-N
MW305.37 g/mol
LogP2.82
Rot. Bonds9

About ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate

ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate (PubChem CID 11392578) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate
PubChem CID11392578
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate
SMILESC=CC[C@H](C(C)=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO4/c1-5-7-15(12(3)19)16(17(20)22-6-2)18-13-8-10-14(21-4)11-9-13/h5,8-11,15-16,18H,1,6-7H2,2-4H3/t15-,16+/m1/s1
InChIKeyOJRYXDWFEYTMLF-CVEARBPZSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate?
The IUPAC name of ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate (CID 11392578) is ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate.
What is the SMILES notation for ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate?
The canonical SMILES for ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate is C=CC[C@H](C(C)=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate?
The InChIKey is OJRYXDWFEYTMLF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-7-15(12(3)19)16(17(20)22-6-2)18-13-8-10-14(21-4)11-9-13/h5,8-11,15-16,18H,1,6-7H2,2-4H3/t15-,16+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate?
ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-acetyl-2-(4-methoxyanilino)hex-5-enoate is sourced from PubChem (CID 11392578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).