1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid

C25H21FN4O6 — CID 53311372

IUPAC1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](Oc1ccc(-c2nc3cnc(Oc4ccccc4F)nc3o2)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H21FN4O6/c1-14(23(31)30-12-4-6-19(30)24(32)33)34-16-10-8-15(9-11-16)21-28-18-13-27-25(29-22(18)36-21)35-20-7-3-2-5-17(20)26/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,32,33)/t14-,19?/m0/s1
InChIKeyKFFIDNDQAILPOR-KTQQKIMGSA-N
MW492.46 g/mol
LogP4.06
Rot. Bonds7

About 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid

1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53311372) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID53311372
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](Oc1ccc(-c2nc3cnc(Oc4ccccc4F)nc3o2)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H21FN4O6/c1-14(23(31)30-12-4-6-19(30)24(32)33)34-16-10-8-15(9-11-16)21-28-18-13-27-25(29-22(18)36-21)35-20-7-3-2-5-17(20)26/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,32,33)/t14-,19?/m0/s1
InChIKeyKFFIDNDQAILPOR-KTQQKIMGSA-N
XLogP4.06
TPSA127.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid (CID 53311372) is 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](Oc1ccc(-c2nc3cnc(Oc4ccccc4F)nc3o2)cc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KFFIDNDQAILPOR-KTQQKIMGSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-14(23(31)30-12-4-6-19(30)24(32)33)34-16-10-8-15(9-11-16)21-28-18-13-27-25(29-22(18)36-21)35-20-7-3-2-5-17(20)26/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,32,33)/t14-,19?/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid?
1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 492.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[5-(2-fluorophenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenoxy]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53311372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).