3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C16H16FN3O4 — CID 175187013

IUPAC3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C1(F)CCN(C(=O)O)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H16FN3O4/c1-19(14(21)16(17)7-8-20(10-16)15(22)23)13-9-12(24-18-13)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,22,23)
InChIKeyCFJDTZQRHQHCQK-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.40
Rot. Bonds3

About 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 175187013) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID175187013
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C1(F)CCN(C(=O)O)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H16FN3O4/c1-19(14(21)16(17)7-8-20(10-16)15(22)23)13-9-12(24-18-13)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,22,23)
InChIKeyCFJDTZQRHQHCQK-UHFFFAOYSA-N
XLogP2.40
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 175187013) is 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is CN(C(=O)C1(F)CCN(C(=O)O)C1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CFJDTZQRHQHCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-19(14(21)16(17)7-8-20(10-16)15(22)23)13-9-12(24-18-13)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[methyl-(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175187013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).