1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C16H17F2N3O5 — CID 119908671

IUPAC1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2noc(CN3CCCC3C(=O)O)n2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N3O5/c1-24-12-7-9(4-5-11(12)25-16(17)18)14-19-13(26-20-14)8-21-6-2-3-10(21)15(22)23/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyKBMWJICNHMBFJP-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.40
Rot. Bonds7

About 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119908671) has the molecular formula C16H17F2N3O5 and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID119908671
Molecular FormulaC16H17F2N3O5
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2noc(CN3CCCC3C(=O)O)n2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N3O5/c1-24-12-7-9(4-5-11(12)25-16(17)18)14-19-13(26-20-14)8-21-6-2-3-10(21)15(22)23/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyKBMWJICNHMBFJP-UHFFFAOYSA-N
XLogP2.40
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812332
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
CID 126827082
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 86969556
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 119908671) is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1cc(-c2noc(CN3CCCC3C(=O)O)n2)ccc1OC(F)F.
What is the InChIKey of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KBMWJICNHMBFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5/c1-24-12-7-9(4-5-11(12)25-16(17)18)14-19-13(26-20-14)8-21-6-2-3-10(21)15(22)23/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,22,23).
What are the key properties of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119908671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).