(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid

C13H18FN5O2 — CID 95554819

IUPAC(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CCN1
InChIInChI=1S/C13H18FN5O2/c14-9-7-16-13(17-11(9)18-4-1-2-5-18)19-6-3-15-10(8-19)12(20)21/h7,10,15H,1-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyRUQWDIOZRSZPRX-JTQLQIEISA-N
MW295.32 g/mol
LogP0.08
Rot. Bonds3

About (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid

(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid (PubChem CID 95554819) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
PubChem CID95554819
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CCN1
InChIInChI=1S/C13H18FN5O2/c14-9-7-16-13(17-11(9)18-4-1-2-5-18)19-6-3-15-10(8-19)12(20)21/h7,10,15H,1-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyRUQWDIOZRSZPRX-JTQLQIEISA-N
XLogP0.08
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 56875085
1-(5-Fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylic acid
CID 67103630
3-Azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 126690791
2-[(2-Amino-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 163689768
5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 175967000
5-Fluoro-2-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]pyrimidine
CID 56907444
1-(5-Fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 71646287
4-(5-Fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 71649695
1-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
CID 74251005
3-Ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione
CID 80833156
3-Ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione
CID 80850743
1-Tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
CID 87547410

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid (CID 95554819) is (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(c2ncc(F)c(N3CCCC3)n2)CCN1.
What is the InChIKey of (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid?
The InChIKey is RUQWDIOZRSZPRX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FN5O2/c14-9-7-16-13(17-11(9)18-4-1-2-5-18)19-6-3-15-10(8-19)12(20)21/h7,10,15H,1-6,8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid?
(2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 95554819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).