butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate

C19H20F3NO2 — CID 15062298

IUPACbutyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
SMILESCCCCOC(=O)c1c(C(F)(F)F)c2n(c1-c1ccccc1)CCC2
InChIInChI=1S/C19H20F3NO2/c1-2-3-12-25-18(24)15-16(19(20,21)22)14-10-7-11-23(14)17(15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyUUQXQQGMXUVZJW-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.08
Rot. Bonds5

About butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate

butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate (PubChem CID 15062298) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
PubChem CID15062298
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namebutyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
SMILESCCCCOC(=O)c1c(C(F)(F)F)c2n(c1-c1ccccc1)CCC2
InChIInChI=1S/C19H20F3NO2/c1-2-3-12-25-18(24)15-16(19(20,21)22)14-10-7-11-23(14)17(15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyUUQXQQGMXUVZJW-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The IUPAC name of butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate (CID 15062298) is butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate.
What is the SMILES notation for butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The canonical SMILES for butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate is CCCCOC(=O)c1c(C(F)(F)F)c2n(c1-c1ccccc1)CCC2.
What is the InChIKey of butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The InChIKey is UUQXQQGMXUVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-2-3-12-25-18(24)15-16(19(20,21)22)14-10-7-11-23(14)17(15)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenyl-1-(trifluoromethyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 15062298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).