4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid

C16H22N4O5 — CID 167857436

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
SMILESCc1nccnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C16H22N4O5/c1-10-12(18-6-5-17-10)13(21)20-8-7-19(9-11(20)14(22)23)15(24)25-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,22,23)
InChIKeyLYYRRAJYMQCPSP-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.93
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid (PubChem CID 167857436) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
PubChem CID167857436
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid
SMILESCc1nccnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C16H22N4O5/c1-10-12(18-6-5-17-10)13(21)20-8-7-19(9-11(20)14(22)23)15(24)25-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,22,23)
InChIKeyLYYRRAJYMQCPSP-UHFFFAOYSA-N
XLogP0.93
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 66569646
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid (CID 167857436) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid is Cc1nccnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is LYYRRAJYMQCPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-10-12(18-6-5-17-10)13(21)20-8-7-19(9-11(20)14(22)23)15(24)25-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,22,23).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylpyrazine-2-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 167857436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).