ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate

C19H18ClN3O4 — CID 95786075

IUPACethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate
SMILESCCOC(=O)[C@@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(O)c1
InChIInChI=1S/C19H18ClN3O4/c1-2-26-19(25)17(13-4-3-5-15(24)10-13)21-11-16-22-18(23-27-16)12-6-8-14(20)9-7-12/h3-10,17,21,24H,2,11H2,1H3/t17-/m0/s1
InChIKeyTZDIGRFSAAPYPJ-KRWDZBQOSA-N
MW387.82 g/mol
LogP3.49
Rot. Bonds7

About ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate

ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate (PubChem CID 95786075) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate
PubChem CID95786075
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Nameethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate
SMILESCCOC(=O)[C@@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(O)c1
InChIInChI=1S/C19H18ClN3O4/c1-2-26-19(25)17(13-4-3-5-15(24)10-13)21-11-16-22-18(23-27-16)12-6-8-14(20)9-7-12/h3-10,17,21,24H,2,11H2,1H3/t17-/m0/s1
InChIKeyTZDIGRFSAAPYPJ-KRWDZBQOSA-N
XLogP3.49
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate with MolForge

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Related Compounds

(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 8894845
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
CID 8522651
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
2-(3-chlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658213
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
methyl (2R)-2-(4-fluoro-3-methylphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]acetate
CID 99784787
(2R)-2-(2,4-dichlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8874789
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate?
The IUPAC name of ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate (CID 95786075) is ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate is CCOC(=O)[C@@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(O)c1.
What is the InChIKey of ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate?
The InChIKey is TZDIGRFSAAPYPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-2-26-19(25)17(13-4-3-5-15(24)10-13)21-11-16-22-18(23-27-16)12-6-8-14(20)9-7-12/h3-10,17,21,24H,2,11H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate?
ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate has a molecular weight of 387.82 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-(3-hydroxyphenyl)acetate is sourced from PubChem (CID 95786075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).