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

C13H21N3O3 — CID 55166735

IUPAC3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1noc(CN2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C13H21N3O3/c1-9(2)6-10-14-11(19-15-10)7-16-5-4-13(3,8-16)12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNLVVDEDLUZGBHQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.56
Rot. Bonds5

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

3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 55166735) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID55166735
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1noc(CN2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C13H21N3O3/c1-9(2)6-10-14-11(19-15-10)7-16-5-4-13(3,8-16)12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNLVVDEDLUZGBHQ-UHFFFAOYSA-N
XLogP1.56
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55164811
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]acetic acid
CID 64618289
2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid
CID 129324215
1-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147726
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 134018408
4-ethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63126636
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 114218082
(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 164689866
N-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzamide
CID 18156030
methyl 2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]acetate
CID 79827344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 55166735) is 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is CC(C)Cc1noc(CN2CCC(C)(C(=O)O)C2)n1.
What is the InChIKey of 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NLVVDEDLUZGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)6-10-14-11(19-15-10)7-16-5-4-13(3,8-16)12(17)18/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).