(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C16H17N3O4 — CID 166299598

IUPAC(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nonc1CC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C16H17N3O4/c1-10-14(18-23-17-10)7-15(20)19-8-12(13(9-19)16(21)22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyQIIJUPFLRPPRKI-OLZOCXBDSA-N
MW315.33 g/mol
LogP1.25
Rot. Bonds4

About (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166299598) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166299598
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nonc1CC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C16H17N3O4/c1-10-14(18-23-17-10)7-15(20)19-8-12(13(9-19)16(21)22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyQIIJUPFLRPPRKI-OLZOCXBDSA-N
XLogP1.25
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70786394
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(2S)-1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazine-2-carboxylic acid
CID 125014139
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70705511
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
(3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757023
(3S,4R)-4-hydroxy-2-methyl-9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160595
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 166299598) is (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is Cc1nonc1CC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is QIIJUPFLRPPRKI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-14(18-23-17-10)7-15(20)19-8-12(13(9-19)16(21)22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166299598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).