ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate

C17H24ClNO4 — CID 90747812

IUPACethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
SMILESCCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@@H](CCCCl)C(C)=O
InChIInChI=1S/C17H24ClNO4/c1-4-23-17(21)16(15(12(2)20)6-5-11-18)19-13-7-9-14(22-3)10-8-13/h7-10,15-16,19H,4-6,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNAKZUTZGXLTPQQ-JKSUJKDBSA-N
MW341.84 g/mol
LogP3.26
Rot. Bonds10

About ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate

ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate (PubChem CID 90747812) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
PubChem CID90747812
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Nameethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
SMILESCCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@@H](CCCCl)C(C)=O
InChIInChI=1S/C17H24ClNO4/c1-4-23-17(21)16(15(12(2)20)6-5-11-18)19-13-7-9-14(22-3)10-8-13/h7-10,15-16,19H,4-6,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNAKZUTZGXLTPQQ-JKSUJKDBSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.26
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': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
CID 154720263
methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate
CID 101452633
methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate
CID 101452632
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 (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate?
The IUPAC name of ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate (CID 90747812) is ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate.
What is the SMILES notation for ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate?
The canonical SMILES for ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate is CCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@@H](CCCCl)C(C)=O.
What is the InChIKey of ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate?
The InChIKey is NAKZUTZGXLTPQQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-4-23-17(21)16(15(12(2)20)6-5-11-18)19-13-7-9-14(22-3)10-8-13/h7-10,15-16,19H,4-6,11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate?
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate has a molecular weight of 341.84 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate is sourced from PubChem (CID 90747812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).