2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

C17H20ClN3O4 — CID 99928177

IUPAC2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1noc([C@H]2CCCCN2Cc2cc(Cl)ccc2OCC(=O)O)n1
InChIInChI=1S/C17H20ClN3O4/c1-11-19-17(25-20-11)14-4-2-3-7-21(14)9-12-8-13(18)5-6-15(12)24-10-16(22)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyDGTVDJFQROMOMI-CQSZACIVSA-N
MW365.82 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 99928177) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID99928177
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1noc([C@H]2CCCCN2Cc2cc(Cl)ccc2OCC(=O)O)n1
InChIInChI=1S/C17H20ClN3O4/c1-11-19-17(25-20-11)14-4-2-3-7-21(14)9-12-8-13(18)5-6-15(12)24-10-16(22)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyDGTVDJFQROMOMI-CQSZACIVSA-N
XLogP3.22
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77096165
5-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 95110558
5-[(2S)-1-benzylpiperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 95051321
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 91839248
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
6,7-dimethoxy-3-[[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 95207084
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089
3-(4-fluorophenyl)-5-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95110579
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125000713

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 99928177) is 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is Cc1noc([C@H]2CCCCN2Cc2cc(Cl)ccc2OCC(=O)O)n1.
What is the InChIKey of 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is DGTVDJFQROMOMI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-11-19-17(25-20-11)14-4-2-3-7-21(14)9-12-8-13(18)5-6-15(12)24-10-16(22)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 365.82 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99928177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).