methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C21H29ClN4O3 — CID 51878850

IUPACmethyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C21H29ClN4O3/c1-14(18-23-20(24-29-18)21(2,3)4)25-10-12-26(13-11-25)17(19(27)28-5)15-8-6-7-9-16(15)22/h6-9,14,17H,10-13H2,1-5H3/t14-,17+/m0/s1
InChIKeyDWWGSPUPWKANJS-WMLDXEAASA-N
MW420.94 g/mol
LogP3.61
Rot. Bonds5

About methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 51878850) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID51878850
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Namemethyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)N1CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C21H29ClN4O3/c1-14(18-23-20(24-29-18)21(2,3)4)25-10-12-26(13-11-25)17(19(27)28-5)15-8-6-7-9-16(15)22/h6-9,14,17H,10-13H2,1-5H3/t14-,17+/m0/s1
InChIKeyDWWGSPUPWKANJS-WMLDXEAASA-N
XLogP3.61
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate 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

methyl 2-(2-chlorophenyl)-2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetate
CID 55573977
3-tert-butyl-5-[(1S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 37201829
methyl 2-(2-chlorophenyl)-2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetate
CID 43049793
methyl 2-(2-chlorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetate
CID 42891125
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 33403930
[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46568147
[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55627267
1-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperidine-4-carboxamide
CID 37258781
methyl (2R)-2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31537980
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 51878850) is methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)[C@@H](c1ccccc1Cl)N1CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1.
What is the InChIKey of methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is DWWGSPUPWKANJS-WMLDXEAASA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-14(18-23-20(24-29-18)21(2,3)4)25-10-12-26(13-11-25)17(19(27)28-5)15-8-6-7-9-16(15)22/h6-9,14,17H,10-13H2,1-5H3/t14-,17+/m0/s1.
What are the key properties of methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 420.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 51878850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).