3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid

C10H11F2NO4 — CID 15200635

IUPAC3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c(C(F)F)c1CC(=O)O
InChIInChI=1S/C10H11F2NO4/c11-10(12)9-6(3-8(16)17)5(4-13-9)1-2-7(14)15/h4,10,13H,1-3H2,(H,14,15)(H,16,17)
InChIKeyRRIYIONPWLNOGC-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.60
Rot. Bonds6

About 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid

3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 15200635) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID15200635
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c(C(F)F)c1CC(=O)O
InChIInChI=1S/C10H11F2NO4/c11-10(12)9-6(3-8(16)17)5(4-13-9)1-2-7(14)15/h4,10,13H,1-3H2,(H,14,15)(H,16,17)
InChIKeyRRIYIONPWLNOGC-UHFFFAOYSA-N
XLogP1.60
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid
CID 132991546
2-[6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-3-yl]acetic acid
CID 118842948
3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
CID 164673180
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
CID 130085027
2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
CID 133102873
2-[5-(difluoromethyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]acetic acid
CID 130100302
2-[4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
CID 118823198
2-[5-amino-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 133093439
2-[5-(difluoromethyl)-3-methyl-2-oxo-1H-pyridin-4-yl]acetic acid
CID 130084045
2-[4-(difluoromethyl)-5-hydroxy-6-oxo-1H-pyridin-3-yl]acetic acid
CID 118841203
2-[5-(difluoromethyl)-4-fluoro-6-oxo-1H-pyridin-3-yl]acetic acid
CID 130079710

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid (CID 15200635) is 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid is O=C(O)CCc1c[nH]c(C(F)F)c1CC(=O)O.
What is the InChIKey of 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is RRIYIONPWLNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c11-10(12)9-6(3-8(16)17)5(4-13-9)1-2-7(14)15/h4,10,13H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid?
3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 247.20 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 15200635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).