1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate

C19H22F3NO6 — CID 154184268

IUPAC1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)N1CCCCC1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO6/c1-2-27-16(24)12-17(25)28-18(26)23-10-4-3-5-14(23)11-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,14H,2-5,10-12H2,1H3
InChIKeyGIYOALHMEIDZAS-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.60
Rot. Bonds6

About 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate

1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate (PubChem CID 154184268) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate
PubChem CID154184268
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Name1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)N1CCCCC1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO6/c1-2-27-16(24)12-17(25)28-18(26)23-10-4-3-5-14(23)11-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,14H,2-5,10-12H2,1H3
InChIKeyGIYOALHMEIDZAS-UHFFFAOYSA-N
XLogP3.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 66732042
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 119634515
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
methyl 2-benzylazepane-1-carboxylate
CID 102314657
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642248
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate (CID 154184268) is 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate is CCOC(=O)CC(=O)OC(=O)N1CCCCC1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate?
The InChIKey is GIYOALHMEIDZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6/c1-2-27-16(24)12-17(25)28-18(26)23-10-4-3-5-14(23)11-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,14H,2-5,10-12H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate?
1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate has a molecular weight of 417.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate is sourced from PubChem (CID 154184268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).