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

C16H21N3O6 — CID 66711723

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-9-8-17(14(20)21)10-13(18)11-4-6-12(7-5-11)19(23)24/h4-7,13H,8-10H2,1-3H3,(H,20,21)
InChIKeyUPMBZHIYCTYYEE-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.87
Rot. Bonds2

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

4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid (PubChem CID 66711723) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
PubChem CID66711723
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-9-8-17(14(20)21)10-13(18)11-4-6-12(7-5-11)19(23)24/h4-7,13H,8-10H2,1-3H3,(H,20,21)
InChIKeyUPMBZHIYCTYYEE-UHFFFAOYSA-N
XLogP2.87
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175955140
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid (CID 66711723) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid?
The InChIKey is UPMBZHIYCTYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-9-8-17(14(20)21)10-13(18)11-4-6-12(7-5-11)19(23)24/h4-7,13H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 66711723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).