ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate

C15H17F3N2O6S — CID 18590738

IUPACethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17F3N2O6S/c1-2-26-14(21)10-5-7-19(8-6-10)12-4-3-11(9-13(12)20(22)23)27(24,25)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBFVVJNHKNGZYIQ-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.67
Rot. Bonds5

About ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate (PubChem CID 18590738) has the molecular formula C15H17F3N2O6S and a molecular weight of 410.37 g/mol. Its IUPAC name is ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
PubChem CID18590738
Molecular FormulaC15H17F3N2O6S
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Nameethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17F3N2O6S/c1-2-26-14(21)10-5-7-19(8-6-10)12-4-3-11(9-13(12)20(22)23)27(24,25)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBFVVJNHKNGZYIQ-UHFFFAOYSA-N
XLogP2.67
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate (CID 18590738) is ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
The InChIKey is BFVVJNHKNGZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O6S/c1-2-26-14(21)10-5-7-19(8-6-10)12-4-3-11(9-13(12)20(22)23)27(24,25)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 18590738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).