tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate

C17H22FN3O5 — CID 164719670

IUPACtert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-6-11(7-9-20)15(22)19-14-5-4-12(21(24)25)10-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)
InChIKeyRPURLSHUCRJZOO-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 164719670) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID164719670
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Nametert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-6-11(7-9-20)15(22)19-14-5-4-12(21(24)25)10-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)
InChIKeyRPURLSHUCRJZOO-UHFFFAOYSA-N
XLogP3.32
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.32
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

tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 174219788
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
N-(2-fluoro-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605418
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
1-(2-fluorophenyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17152713
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate (CID 164719670) is tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is RPURLSHUCRJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-6-11(7-9-20)15(22)19-14-5-4-12(21(24)25)10-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 164719670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).