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

C19H25N3O3 — CID 70762065

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2noc(CC(C)C)n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O3/c1-12(2)8-18-20-17(21-25-18)11-22-9-15(16(10-22)19(23)24)14-7-5-4-6-13(14)3/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYMPLUZCGZYCWPF-JKSUJKDBSA-N
MW343.43 g/mol
LogP2.88
Rot. Bonds6

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

(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70762065) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID70762065
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2noc(CC(C)C)n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O3/c1-12(2)8-18-20-17(21-25-18)11-22-9-15(16(10-22)19(23)24)14-7-5-4-6-13(14)3/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYMPLUZCGZYCWPF-JKSUJKDBSA-N
XLogP2.88
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744984
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
(2S,4R)-2-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95576424
(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70778021
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133131957
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70737596
2-[1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]oxyacetic acid
CID 63904154
(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112601
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 70762065) is (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(Cc2noc(CC(C)C)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YMPLUZCGZYCWPF-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12(2)8-18-20-17(21-25-18)11-22-9-15(16(10-22)19(23)24)14-7-5-4-6-13(14)3/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70762065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).