(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C14H19ClN4O4 — CID 97173884

IUPAC(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(Cl)n2)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(22)18-6-7-19(9(8-18)11(20)21)12-16-5-4-10(15)17-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyMGFZDXFECPJUSB-SECBINFHSA-N
MW342.78 g/mol
LogP1.64
Rot. Bonds2

About (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 97173884) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID97173884
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(Cl)n2)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(22)18-6-7-19(9(8-18)11(20)21)12-16-5-4-10(15)17-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyMGFZDXFECPJUSB-SECBINFHSA-N
XLogP1.64
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 167857436

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 97173884) is (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2nccc(Cl)n2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is MGFZDXFECPJUSB-SECBINFHSA-N. The full InChI is InChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(22)18-6-7-19(9(8-18)11(20)21)12-16-5-4-10(15)17-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97173884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).