(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C16H20FN3O6 — CID 86810648

IUPAC(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C16H20FN3O6/c1-16(2,3)26-15(23)19-7-6-18(9-13(19)14(21)22)11-5-4-10(17)8-12(11)20(24)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyIXIYSAJIPHUATO-ZDUSSCGKSA-N
MW369.35 g/mol
LogP2.24
Rot. Bonds3

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

(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 86810648) has the molecular formula C16H20FN3O6 and a molecular weight of 369.35 g/mol. Its IUPAC name is (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID86810648
Molecular FormulaC16H20FN3O6
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Name(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C16H20FN3O6/c1-16(2,3)26-15(23)19-7-6-18(9-13(19)14(21)22)11-5-4-10(17)8-12(11)20(24)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyIXIYSAJIPHUATO-ZDUSSCGKSA-N
XLogP2.24
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 86810648) is (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is IXIYSAJIPHUATO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O6/c1-16(2,3)26-15(23)19-7-6-18(9-13(19)14(21)22)11-5-4-10(17)8-12(11)20(24)25/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 86810648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).