2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid

C9H12FNO3 — CID 130490646

IUPAC2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid
SMILESO=C(O)C(F)C1CC(=O)N2CCCC12
InChIInChI=1S/C9H12FNO3/c10-8(9(13)14)5-4-7(12)11-3-1-2-6(5)11/h5-6,8H,1-4H2,(H,13,14)
InChIKeyNKHPVJOVDKELEQ-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.42
Rot. Bonds2

About 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid

2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid (PubChem CID 130490646) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid
PubChem CID130490646
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Name2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid
SMILESO=C(O)C(F)C1CC(=O)N2CCCC12
InChIInChI=1S/C9H12FNO3/c10-8(9(13)14)5-4-7(12)11-3-1-2-6(5)11/h5-6,8H,1-4H2,(H,13,14)
InChIKeyNKHPVJOVDKELEQ-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid (CID 130490646) is 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid is O=C(O)C(F)C1CC(=O)N2CCCC12.
What is the InChIKey of 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid?
The InChIKey is NKHPVJOVDKELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3/c10-8(9(13)14)5-4-7(12)11-3-1-2-6(5)11/h5-6,8H,1-4H2,(H,13,14).
What are the key properties of 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid?
2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid has a molecular weight of 201.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl)acetic acid is sourced from PubChem (CID 130490646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).