(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

C11H13F2N3O2 — CID 142476065

IUPAC(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C11H13F2N3O2/c1-11(9(17)18)2-3-16(6-8(11)13)10-14-4-7(12)5-15-10/h4-5,8H,2-3,6H2,1H3,(H,17,18)/t8-,11?/m1/s1
InChIKeyOOAWHYXGJVXUNR-RZZZFEHKSA-N
MW257.24 g/mol
LogP1.25
Rot. Bonds2

About (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 142476065) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
PubChem CID142476065
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C11H13F2N3O2/c1-11(9(17)18)2-3-16(6-8(11)13)10-14-4-7(12)5-15-10/h4-5,8H,2-3,6H2,1H3,(H,17,18)/t8-,11?/m1/s1
InChIKeyOOAWHYXGJVXUNR-RZZZFEHKSA-N
XLogP1.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (CID 142476065) is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1F.
What is the InChIKey of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is OOAWHYXGJVXUNR-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c1-11(9(17)18)2-3-16(6-8(11)13)10-14-4-7(12)5-15-10/h4-5,8H,2-3,6H2,1H3,(H,17,18)/t8-,11?/m1/s1.
What are the key properties of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 142476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).