(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate

C15H17F2NO2 — CID 170357062

IUPAC(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate
SMILESO=C(OCC12CCCN1CC(F)C2F)c1ccccc1
InChIInChI=1S/C15H17F2NO2/c16-12-9-18-8-4-7-15(18,13(12)17)10-20-14(19)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyOZUPWQSKKGKBFO-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.37
Rot. Bonds3

About (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate

(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate (PubChem CID 170357062) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate.

Molecular Properties

Compound Name(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate
PubChem CID170357062
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate
SMILESO=C(OCC12CCCN1CC(F)C2F)c1ccccc1
InChIInChI=1S/C15H17F2NO2/c16-12-9-18-8-4-7-15(18,13(12)17)10-20-14(19)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyOZUPWQSKKGKBFO-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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

Related Compounds

CID 24746780
CID 24746780
CID 23724357
CID 23724357
CID 73351944
CID 73351944
CID 171344592
CID 171344592
CID 215938
CID 215938
CID 3079223
CID 3079223
CID 755780
CID 755780
CID 755786
CID 755786
CID 2374862
CID 2374862
CID 3152967
CID 3152967
CID 71987938
CID 71987938
CID 13373227
CID 13373227

Frequently Asked Questions

What is the IUPAC name of (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate?
The IUPAC name of (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate (CID 170357062) is (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate.
What is the SMILES notation for (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate?
The canonical SMILES for (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate is O=C(OCC12CCCN1CC(F)C2F)c1ccccc1.
What is the InChIKey of (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate?
The InChIKey is OZUPWQSKKGKBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-12-9-18-8-4-7-15(18,13(12)17)10-20-14(19)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2.
What are the key properties of (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate?
(1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate has a molecular weight of 281.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methyl benzoate is sourced from PubChem (CID 170357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).