2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid

C12H16FN3O2 — CID 135382638

IUPAC2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,10(17)18)8-3-4-16(7-8)11-14-5-9(13)6-15-11/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZOCCYRPARHTDPJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.55
Rot. Bonds3

About 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid

2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid (PubChem CID 135382638) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
PubChem CID135382638
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-12(2,10(17)18)8-3-4-16(7-8)11-14-5-9(13)6-15-11/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyZOCCYRPARHTDPJ-UHFFFAOYSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid (CID 135382638) is 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCN(c2ncc(F)cn2)C1.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The InChIKey is ZOCCYRPARHTDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(2,10(17)18)8-3-4-16(7-8)11-14-5-9(13)6-15-11/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid?
2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135382638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).