3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid

C14H13FN2O5 — CID 119259391

IUPAC3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C1COc2cc(C(=O)N3CCC(F)(C(=O)O)C3)ccc2N1
InChIInChI=1S/C14H13FN2O5/c15-14(13(20)21)3-4-17(7-14)12(19)8-1-2-9-10(5-8)22-6-11(18)16-9/h1-2,5H,3-4,6-7H2,(H,16,18)(H,20,21)
InChIKeyZFLZLIWTPQHFDN-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.66
Rot. Bonds2

About 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119259391) has the molecular formula C14H13FN2O5 and a molecular weight of 308.27 g/mol. Its IUPAC name is 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119259391
Molecular FormulaC14H13FN2O5
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Name3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C1COc2cc(C(=O)N3CCC(F)(C(=O)O)C3)ccc2N1
InChIInChI=1S/C14H13FN2O5/c15-14(13(20)21)3-4-17(7-14)12(19)8-1-2-9-10(5-8)22-6-11(18)16-9/h1-2,5H,3-4,6-7H2,(H,16,18)(H,20,21)
InChIKeyZFLZLIWTPQHFDN-UHFFFAOYSA-N
XLogP0.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97141633
7-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 72923527
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
7-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 42470661
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
CID 172912347
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid (CID 119259391) is 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid is O=C1COc2cc(C(=O)N3CCC(F)(C(=O)O)C3)ccc2N1.
What is the InChIKey of 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZFLZLIWTPQHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c15-14(13(20)21)3-4-17(7-14)12(19)8-1-2-9-10(5-8)22-6-11(18)16-9/h1-2,5H,3-4,6-7H2,(H,16,18)(H,20,21).
What are the key properties of 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).