(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate

C15H18FNO2 — CID 170595133

IUPAC(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate
SMILESO=C(OCC1CCC2CC(F)CN12)c1ccccc1
InChIInChI=1S/C15H18FNO2/c16-12-8-13-6-7-14(17(13)9-12)10-19-15(18)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyPXHTUTZXOMHDSN-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.42
Rot. Bonds3

About (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate

(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate (PubChem CID 170595133) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate.

Molecular Properties

Compound Name(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate
PubChem CID170595133
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate
SMILESO=C(OCC1CCC2CC(F)CN12)c1ccccc1
InChIInChI=1S/C15H18FNO2/c16-12-8-13-6-7-14(17(13)9-12)10-19-15(18)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyPXHTUTZXOMHDSN-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate?
The IUPAC name of (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate (CID 170595133) is (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate.
What is the SMILES notation for (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate?
The canonical SMILES for (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate is O=C(OCC1CCC2CC(F)CN12)c1ccccc1.
What is the InChIKey of (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate?
The InChIKey is PXHTUTZXOMHDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-12-8-13-6-7-14(17(13)9-12)10-19-15(18)11-4-2-1-3-5-11/h1-5,12-14H,6-10H2.
What are the key properties of (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate?
(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate has a molecular weight of 263.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate is sourced from PubChem (CID 170595133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).