(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid

C15H20N4O6 — CID 86811031

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)18-7-6-17(9-12(18)13(20)21)11-8-16-5-4-10(11)19(23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyPDZWRHMUQBLUPK-LBPRGKRZSA-N
MW352.35 g/mol
LogP1.50
Rot. Bonds3

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid (PubChem CID 86811031) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
PubChem CID86811031
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)18-7-6-17(9-12(18)13(20)21)11-8-16-5-4-10(11)19(23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyPDZWRHMUQBLUPK-LBPRGKRZSA-N
XLogP1.50
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(4-formyl-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810602
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648
(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810573
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 162725383
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid (CID 86811031) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnccc2[N+](=O)[O-])C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid?
The InChIKey is PDZWRHMUQBLUPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)18-7-6-17(9-12(18)13(20)21)11-8-16-5-4-10(11)19(23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 86811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).