(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

C16H20N4O3 — CID 100640883

IUPAC(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
SMILESCc1noc([C@]2(O)CCN(C(=O)Nc3cccc(C)c3C)C2)n1
InChIInChI=1S/C16H20N4O3/c1-10-5-4-6-13(11(10)2)18-15(21)20-8-7-16(22,9-20)14-17-12(3)19-23-14/h4-6,22H,7-9H2,1-3H3,(H,18,21)/t16-/m0/s1
InChIKeyBTVAODSCXGJRAD-INIZCTEOSA-N
MW316.36 g/mol
LogP2.12
Rot. Bonds2

About (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 100640883) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID100640883
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
SMILESCc1noc([C@]2(O)CCN(C(=O)Nc3cccc(C)c3C)C2)n1
InChIInChI=1S/C16H20N4O3/c1-10-5-4-6-13(11(10)2)18-15(21)20-8-7-16(22,9-20)14-17-12(3)19-23-14/h4-6,22H,7-9H2,1-3H3,(H,18,21)/t16-/m0/s1
InChIKeyBTVAODSCXGJRAD-INIZCTEOSA-N
XLogP2.12
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide (CID 100640883) is (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide is Cc1noc([C@]2(O)CCN(C(=O)Nc3cccc(C)c3C)C2)n1.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is BTVAODSCXGJRAD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-5-4-6-13(11(10)2)18-15(21)20-8-7-16(22,9-20)14-17-12(3)19-23-14/h4-6,22H,7-9H2,1-3H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide?
(3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-3-hydroxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 100640883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).