ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C15H17F3N2O4 — CID 40649668

IUPACethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)12-6-5-11(15(16,17)18)8-13(12)20(22)23/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeySKUZRYOWMDKTCE-SNVBAGLBSA-N
MW346.31 g/mol
LogP3.39
Rot. Bonds4

About ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 40649668) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID40649668
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Nameethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)12-6-5-11(15(16,17)18)8-13(12)20(22)23/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeySKUZRYOWMDKTCE-SNVBAGLBSA-N
XLogP3.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 155199367
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 40649668) is ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is SKUZRYOWMDKTCE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)12-6-5-11(15(16,17)18)8-13(12)20(22)23/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 40649668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).