1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H14FN3O4 — CID 119258854

IUPAC1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)c2c(C)noc2n1
InChIInChI=1S/C14H14FN3O4/c1-7-5-9(10-8(2)17-22-11(10)16-7)12(19)18-4-3-14(15,6-18)13(20)21/h5H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyKFGHJPBRLFSUSG-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.48
Rot. Bonds2

About 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258854) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258854
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)c2c(C)noc2n1
InChIInChI=1S/C14H14FN3O4/c1-7-5-9(10-8(2)17-22-11(10)16-7)12(19)18-4-3-14(15,6-18)13(20)21/h5H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyKFGHJPBRLFSUSG-UHFFFAOYSA-N
XLogP1.48
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119135858
[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
CID 110126922
1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 157010939
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97198788
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 45495158
[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 19590825
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]methanone
CID 138378341
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258854) is 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(F)(C(=O)O)C2)c2c(C)noc2n1.
What is the InChIKey of 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is KFGHJPBRLFSUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-7-5-9(10-8(2)17-22-11(10)16-7)12(19)18-4-3-14(15,6-18)13(20)21/h5H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 307.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).