(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid

C17H15FN4O4 — CID 155212212

IUPAC(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C(=O)O)C3)o2)c1
InChIInChI=1S/C17H15FN4O4/c18-6-13-5-12(9-22(13)17(24)25)21-15(23)16-20-8-14(26-16)11-3-1-2-10(4-11)7-19/h1-4,8,12-13H,5-6,9H2,(H,21,23)(H,24,25)/t12-,13+/m1/s1
InChIKeyNDFBJXZVBOZDAF-OLZOCXBDSA-N
MW358.33 g/mol
LogP2.03
Rot. Bonds4

About (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid

(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 155212212) has the molecular formula C17H15FN4O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID155212212
Molecular FormulaC17H15FN4O4
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C(=O)O)C3)o2)c1
InChIInChI=1S/C17H15FN4O4/c18-6-13-5-12(9-22(13)17(24)25)21-15(23)16-20-8-14(26-16)11-3-1-2-10(4-11)7-19/h1-4,8,12-13H,5-6,9H2,(H,21,23)(H,24,25)/t12-,13+/m1/s1
InChIKeyNDFBJXZVBOZDAF-OLZOCXBDSA-N
XLogP2.03
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid (CID 155212212) is (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid is N#Cc1cccc(-c2cnc(C(=O)N[C@@H]3C[C@@H](CF)N(C(=O)O)C3)o2)c1.
What is the InChIKey of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is NDFBJXZVBOZDAF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H15FN4O4/c18-6-13-5-12(9-22(13)17(24)25)21-15(23)16-20-8-14(26-16)11-3-1-2-10(4-11)7-19/h1-4,8,12-13H,5-6,9H2,(H,21,23)(H,24,25)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 358.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155212212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).