methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

C13H13ClN2O3 — CID 67070965

IUPACmethyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)C[C@@H](C)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H13ClN2O3/c1-8(6-11(17)18-2)13-15-12(16-19-13)9-4-3-5-10(14)7-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1
InChIKeyKFSJINZEJVWVDA-MRVPVSSYSA-N
MW280.71 g/mol
LogP3.06
Rot. Bonds4

About methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 67070965) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID67070965
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)C[C@@H](C)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H13ClN2O3/c1-8(6-11(17)18-2)13-15-12(16-19-13)9-4-3-5-10(14)7-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1
InChIKeyKFSJINZEJVWVDA-MRVPVSSYSA-N
XLogP3.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 46128953
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
2-chloro-N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]benzamide
CID 91635121
methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 71920338
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 46128965
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7385204
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947822
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 100757475
(2S)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-methylbutanoic acid
CID 122049627

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 67070965) is methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is COC(=O)C[C@@H](C)c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is KFSJINZEJVWVDA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(6-11(17)18-2)13-15-12(16-19-13)9-4-3-5-10(14)7-9/h3-5,7-8H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 280.71 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 67070965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).