ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate

C17H23NO4 — CID 134918506

IUPACethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
SMILESC=CCC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO4/c1-4-6-7-13(12-19)16(17(20)22-5-2)18-14-8-10-15(21-3)11-9-14/h4,8-13,16,18H,1,5-7H2,2-3H3/t13-,16-/m0/s1
InChIKeyUEJILKTXYXKJQM-BBRMVZONSA-N
MW305.37 g/mol
LogP2.82
Rot. Bonds10

About ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate

ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate (PubChem CID 134918506) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
PubChem CID134918506
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
SMILESC=CCC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO4/c1-4-6-7-13(12-19)16(17(20)22-5-2)18-14-8-10-15(21-3)11-9-14/h4,8-13,16,18H,1,5-7H2,2-3H3/t13-,16-/m0/s1
InChIKeyUEJILKTXYXKJQM-BBRMVZONSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
CID 154720263
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate?
The IUPAC name of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate (CID 134918506) is ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate.
What is the SMILES notation for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate?
The canonical SMILES for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate is C=CCC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate?
The InChIKey is UEJILKTXYXKJQM-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-6-7-13(12-19)16(17(20)22-5-2)18-14-8-10-15(21-3)11-9-14/h4,8-13,16,18H,1,5-7H2,2-3H3/t13-,16-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate?
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate is sourced from PubChem (CID 134918506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).