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

C15H17F2NO2 — CID 170423412

IUPAC[(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@]12CCCN1C[C@H](F)[C@@H]2F)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/t12-,13-,15-/m0/s1
InChIKeyOZUPWQSKKGKBFO-YDHLFZDLSA-N
MW281.30 g/mol
LogP2.37
Rot. Bonds3

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

[(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (PubChem CID 170423412) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
PubChem CID170423412
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name[(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@]12CCCN1C[C@H](F)[C@@H]2F)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/t12-,13-,15-/m0/s1
InChIKeyOZUPWQSKKGKBFO-YDHLFZDLSA-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 [(1R,2S,8S)-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

(1R,2S,8S)-1,2-difluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170423414
(1-methylcyclopropyl)methyl benzoate
CID 10465127
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
CID 123554530
4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
CID 129116027
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
CID 177154749
[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
CID 121350894
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The IUPAC name of [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (CID 170423412) is [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is O=C(OC[C@]12CCCN1C[C@H](F)[C@@H]2F)c1ccccc1.
What is the InChIKey of [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The InChIKey is OZUPWQSKKGKBFO-YDHLFZDLSA-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/t12-,13-,15-/m0/s1.
What are the key properties of [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
[(1R,2S,8S)-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 [(1R,2S,8S)-1,2-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is sourced from PubChem (CID 170423412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).