dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C18H16F3NO4 — CID 1473411

IUPACdimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cccc(C(F)(F)F)c2)n2c1CCC2
InChIInChI=1S/C18H16F3NO4/c1-25-16(23)13-12-7-4-8-22(12)15(14(13)17(24)26-2)10-5-3-6-11(9-10)18(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyIIYZOVUESXYPIP-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.69
Rot. Bonds3

About dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 1473411) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID1473411
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Namedimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2cccc(C(F)(F)F)c2)n2c1CCC2
InChIInChI=1S/C18H16F3NO4/c1-25-16(23)13-12-7-4-8-22(12)15(14(13)17(24)26-2)10-5-3-6-11(9-10)18(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyIIYZOVUESXYPIP-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 1473411) is dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2cccc(C(F)(F)F)c2)n2c1CCC2.
What is the InChIKey of dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is IIYZOVUESXYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-25-16(23)13-12-7-4-8-22(12)15(14(13)17(24)26-2)10-5-3-6-11(9-10)18(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 367.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 1473411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).