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

C15H17N3O4 — CID 124688617

IUPAC(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(-c2noc(CN3CCC[C@H]3C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O4/c1-21-11-5-2-4-10(8-11)14-16-13(22-17-14)9-18-7-3-6-12(18)15(19)20/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyUWYRYUMZQHKOSB-LBPRGKRZSA-N
MW303.32 g/mol
LogP1.79
Rot. Bonds5

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

(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 124688617) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID124688617
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(-c2noc(CN3CCC[C@H]3C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O4/c1-21-11-5-2-4-10(8-11)14-16-13(22-17-14)9-18-7-3-6-12(18)15(19)20/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyUWYRYUMZQHKOSB-LBPRGKRZSA-N
XLogP1.79
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031664
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 86969556
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
N-[3-(3-methoxyphenyl)propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929273

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 124688617) is (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1cccc(-c2noc(CN3CCC[C@H]3C(=O)O)n2)c1.
What is the InChIKey of (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UWYRYUMZQHKOSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-11-5-2-4-10(8-11)14-16-13(22-17-14)9-18-7-3-6-12(18)15(19)20/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124688617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).