3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid

C7H9FN2O2 — CID 130147478

IUPAC3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc[nH]c1F
InChIInChI=1S/C7H9FN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12)
InChIKeySFLHXTYXISNCPU-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.63
Rot. Bonds3

About 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid

3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid (PubChem CID 130147478) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid
PubChem CID130147478
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc[nH]c1F
InChIInChI=1S/C7H9FN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12)
InChIKeySFLHXTYXISNCPU-UHFFFAOYSA-N
XLogP0.63
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid (CID 130147478) is 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid is NC(CC(=O)O)c1cc[nH]c1F.
What is the InChIKey of 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is SFLHXTYXISNCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12).
What are the key properties of 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid?
3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 172.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-fluoro-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 130147478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).