1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid

C17H23N3O6 — CID 134128643

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(=O)O)CC1
InChIInChI=1S/C17H23N3O6/c1-16(2,3)26-15(23)19-10-8-17(9-11-19,14(21)22)18-12-4-6-13(7-5-12)20(24)25/h4-7,18H,8-11H2,1-3H3,(H,21,22)
InChIKeyZEIMKHJNDYWBGQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid (PubChem CID 134128643) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
PubChem CID134128643
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(=O)O)CC1
InChIInChI=1S/C17H23N3O6/c1-16(2,3)26-15(23)19-10-8-17(9-11-19,14(21)22)18-12-4-6-13(7-5-12)20(24)25/h4-7,18H,8-11H2,1-3H3,(H,21,22)
InChIKeyZEIMKHJNDYWBGQ-UHFFFAOYSA-N
XLogP2.86
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
CID 171613191
4-[(2,5-dimethylpyrazol-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165341348
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid (CID 134128643) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid?
The InChIKey is ZEIMKHJNDYWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-16(2,3)26-15(23)19-10-8-17(9-11-19,14(21)22)18-12-4-6-13(7-5-12)20(24)25/h4-7,18H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid is sourced from PubChem (CID 134128643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).