(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C14H19FN4O4 — CID 95731985

IUPAC(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)cn2)[C@H](C(=O)O)C1
InChIInChI=1S/C14H19FN4O4/c1-14(2,3)23-13(22)18-4-5-19(10(8-18)11(20)21)12-16-6-9(15)7-17-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyUBVZNVJMDUNGPZ-JTQLQIEISA-N
MW326.33 g/mol
LogP1.13
Rot. Bonds2

About (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 95731985) has the molecular formula C14H19FN4O4 and a molecular weight of 326.33 g/mol. Its IUPAC name is (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID95731985
Molecular FormulaC14H19FN4O4
Molecular Weight326.33 g/mol
Exact Mass326.14
IUPAC Name(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)cn2)[C@H](C(=O)O)C1
InChIInChI=1S/C14H19FN4O4/c1-14(2,3)23-13(22)18-4-5-19(10(8-18)11(20)21)12-16-6-9(15)7-17-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyUBVZNVJMDUNGPZ-JTQLQIEISA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
CID 54181454
1,1-Dimethylethyl 1-(5-fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylate
CID 67103191
1-(5-Fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylic acid
CID 67103630
tert-Butyl 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 69452823
(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylic acid
CID 69455934
tert-butyl-[(2S)-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 69811243
1-Tert-butyl-1-(5-fluoropyrimidin-2-yl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylate
CID 87547409
1-(5-Fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate
CID 87547411
tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 90752402
tert-butyl (2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 97176973
tert-butyl (2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 97176974
tert-butyl (3S)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 97177102

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 95731985) is (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ncc(F)cn2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is UBVZNVJMDUNGPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN4O4/c1-14(2,3)23-13(22)18-4-5-19(10(8-18)11(20)21)12-16-6-9(15)7-17-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-fluoropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95731985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).