tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate

C17H24N4O5 — CID 118417462

IUPACtert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(N)=O)CC1
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-10-8-17(9-11-20,14(18)22)19-12-4-6-13(7-5-12)21(24)25/h4-7,19H,8-11H2,1-3H3,(H2,18,22)
InChIKeyBDBIAAZHIAQIRE-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate (PubChem CID 118417462) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
PubChem CID118417462
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(N)=O)CC1
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-10-8-17(9-11-20,14(18)22)19-12-4-6-13(7-5-12)21(24)25/h4-7,19H,8-11H2,1-3H3,(H2,18,22)
InChIKeyBDBIAAZHIAQIRE-UHFFFAOYSA-N
XLogP2.26
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.26
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

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
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 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
CID 171613191
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate (CID 118417462) is tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2)(C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate?
The InChIKey is BDBIAAZHIAQIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-10-8-17(9-11-20,14(18)22)19-12-4-6-13(7-5-12)21(24)25/h4-7,19H,8-11H2,1-3H3,(H2,18,22).
What are the key properties of tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 118417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).