3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid

C11H15FN4O2 — CID 91417498

IUPAC3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2ncccn2)C(F)C1
InChIInChI=1S/C11H15FN4O2/c12-9-7-16(11(17)18)5-2-8(9)6-15-10-13-3-1-4-14-10/h1,3-4,8-9H,2,5-7H2,(H,17,18)(H,13,14,15)
InChIKeyAWYCOILNUSLJSW-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.23
Rot. Bonds3

About 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid

3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid (PubChem CID 91417498) has the molecular formula C11H15FN4O2 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
PubChem CID91417498
Molecular FormulaC11H15FN4O2
Molecular Weight254.26 g/mol
Exact Mass254.12
IUPAC Name3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2ncccn2)C(F)C1
InChIInChI=1S/C11H15FN4O2/c12-9-7-16(11(17)18)5-2-8(9)6-15-10-13-3-1-4-14-10/h1,3-4,8-9H,2,5-7H2,(H,17,18)(H,13,14,15)
InChIKeyAWYCOILNUSLJSW-UHFFFAOYSA-N
XLogP1.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid (CID 91417498) is 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CNc2ncccn2)C(F)C1.
What is the InChIKey of 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid?
The InChIKey is AWYCOILNUSLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O2/c12-9-7-16(11(17)18)5-2-8(9)6-15-10-13-3-1-4-14-10/h1,3-4,8-9H,2,5-7H2,(H,17,18)(H,13,14,15).
What are the key properties of 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid?
3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91417498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).