3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid

C16H16FNO5 — CID 167839037

IUPAC3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C1OCc2cc(C(=O)N3CCC(CCF)(C(=O)O)C3)ccc21
InChIInChI=1S/C16H16FNO5/c17-5-3-16(15(21)22)4-6-18(9-16)13(19)10-1-2-12-11(7-10)8-23-14(12)20/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyHQLRPGWBLTUTSM-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.63
Rot. Bonds4

About 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid

3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 167839037) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID167839037
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C1OCc2cc(C(=O)N3CCC(CCF)(C(=O)O)C3)ccc21
InChIInChI=1S/C16H16FNO5/c17-5-3-16(15(21)22)4-6-18(9-16)13(19)10-1-2-12-11(7-10)8-23-14(12)20/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyHQLRPGWBLTUTSM-UHFFFAOYSA-N
XLogP1.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97141633
3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 154846849
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
CID 97130223

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 167839037) is 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C1OCc2cc(C(=O)N3CCC(CCF)(C(=O)O)C3)ccc21.
What is the InChIKey of 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HQLRPGWBLTUTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c17-5-3-16(15(21)22)4-6-18(9-16)13(19)10-1-2-12-11(7-10)8-23-14(12)20/h1-2,7H,3-6,8-9H2,(H,21,22).
What are the key properties of 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-1-(1-oxo-3H-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167839037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).