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

C15H22N4O4 — CID 97173988

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnccn2)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-7-6-18(12(10-19)13(20)21)9-11-8-16-4-5-17-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyITNMQUCWUBRJHG-GFCCVEGCSA-N
MW322.37 g/mol
LogP0.98
Rot. Bonds3

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

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 97173988) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
PubChem CID97173988
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnccn2)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-7-6-18(12(10-19)13(20)21)9-11-8-16-4-5-17-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyITNMQUCWUBRJHG-GFCCVEGCSA-N
XLogP0.98
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
tert-butyl 3-(pyrazin-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 71629755
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 71631934
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid (CID 97173988) is (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cnccn2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is ITNMQUCWUBRJHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-7-6-18(12(10-19)13(20)21)9-11-8-16-4-5-17-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid?
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97173988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).