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

C15H18N4O3 — CID 122059747

IUPAC(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1noc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)n1
InChIInChI=1S/C15H18N4O3/c1-9(2)13-17-14(22-18-13)10-5-6-16-12(8-10)19-7-3-4-11(19)15(20)21/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXECJNRVGRBFPEF-NSHDSACASA-N
MW302.33 g/mol
LogP2.31
Rot. Bonds4

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

(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 122059747) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID122059747
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1noc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)n1
InChIInChI=1S/C15H18N4O3/c1-9(2)13-17-14(22-18-13)10-5-6-16-12(8-10)19-7-3-4-11(19)15(20)21/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXECJNRVGRBFPEF-NSHDSACASA-N
XLogP2.31
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 122059747) is (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(C)c1noc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)n1.
What is the InChIKey of (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XECJNRVGRBFPEF-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)13-17-14(22-18-13)10-5-6-16-12(8-10)19-7-3-4-11(19)15(20)21/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).