1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid

C10H12FN3O2 — CID 104605921

IUPAC1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ncc(F)cn2)CC1C(=O)O
InChIInChI=1S/C10H12FN3O2/c1-6-4-14(5-8(6)9(15)16)10-12-2-7(11)3-13-10/h2-3,6,8H,4-5H2,1H3,(H,15,16)
InChIKeyLFBRJDGVDIANAY-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.77
Rot. Bonds2

About 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 104605921) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID104605921
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ncc(F)cn2)CC1C(=O)O
InChIInChI=1S/C10H12FN3O2/c1-6-4-14(5-8(6)9(15)16)10-12-2-7(11)3-13-10/h2-3,6,8H,4-5H2,1H3,(H,15,16)
InChIKeyLFBRJDGVDIANAY-UHFFFAOYSA-N
XLogP0.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 104605921) is 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(c2ncc(F)cn2)CC1C(=O)O.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LFBRJDGVDIANAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-6-4-14(5-8(6)9(15)16)10-12-2-7(11)3-13-10/h2-3,6,8H,4-5H2,1H3,(H,15,16).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 225.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104605921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).