(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid

C21H20N2O4 — CID 168942177

IUPAC(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2nc(N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C21H20N2O4/c1-12-5-3-6-13(2)19(12)15-11-18(24)27-20-14(15)8-9-17(22-20)23-10-4-7-16(23)21(25)26/h3,5-6,8-9,11,16H,4,7,10H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVEFCESOICCMGGD-INIZCTEOSA-N
MW364.40 g/mol
LogP3.53
Rot. Bonds3

About (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid (PubChem CID 168942177) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
PubChem CID168942177
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2nc(N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C21H20N2O4/c1-12-5-3-6-13(2)19(12)15-11-18(24)27-20-14(15)8-9-17(22-20)23-10-4-7-16(23)21(25)26/h3,5-6,8-9,11,16H,4,7,10H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVEFCESOICCMGGD-INIZCTEOSA-N
XLogP3.53
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[2-oxo-4-[2-(trideuteriomethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
CID 176647831
ethane;methyl 1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]piperidine-2-carboxylate
CID 168942176
1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-3-carboxamide
CID 168942286
3-amino-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-3-carboxylic acid
CID 170188617
(2S)-1-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964948
(2R)-1-(4,7-dimethylquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 120965080
(2R)-1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965105
(2S)-1-(6-cyano-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122059695
1-(8-bromoquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 122058851
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
1-(6-methylpyridazin-3-yl)pyrrolidine-2-carboxylic acid
CID 82236002

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid (CID 168942177) is (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid is Cc1cccc(C)c1-c1cc(=O)oc2nc(N3CCC[C@H]3C(=O)O)ccc12.
What is the InChIKey of (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is VEFCESOICCMGGD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-5-3-6-13(2)19(12)15-11-18(24)27-20-14(15)8-9-17(22-20)23-10-4-7-16(23)21(25)26/h3,5-6,8-9,11,16H,4,7,10H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,6-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168942177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).