methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate

C16H12F3NO3 — CID 102080375

IUPACmethyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c1-23-15(22)13-12(11-3-2-8-20(11)14(13)21)9-4-6-10(7-5-9)16(17,18)19/h2-8,12-13H,1H3
InChIKeySADGDXKYNFHSRP-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.08
Rot. Bonds2

About methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate

methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate (PubChem CID 102080375) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate
PubChem CID102080375
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Namemethyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c1-23-15(22)13-12(11-3-2-8-20(11)14(13)21)9-4-6-10(7-5-9)16(17,18)19/h2-8,12-13H,1H3
InChIKeySADGDXKYNFHSRP-UHFFFAOYSA-N
XLogP3.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
CID 102080377
(1S,2R)-2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
CID 71544634
methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
CID 102080373
methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
CID 134860396
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
CID 15813207
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 142488724
methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 71714421
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate?
The IUPAC name of methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate (CID 102080375) is methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate is COC(=O)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate?
The InChIKey is SADGDXKYNFHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-23-15(22)13-12(11-3-2-8-20(11)14(13)21)9-4-6-10(7-5-9)16(17,18)19/h2-8,12-13H,1H3.
What are the key properties of methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate?
methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate has a molecular weight of 323.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate is sourced from PubChem (CID 102080375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).