benzyl 4-fluoro-5-oxoazocane-1-carboxylate

C15H18FNO3 — CID 122547365

IUPACbenzyl 4-fluoro-5-oxoazocane-1-carboxylate
SMILESO=C1CCCN(C(=O)OCc2ccccc2)CCC1F
InChIInChI=1S/C15H18FNO3/c16-13-8-10-17(9-4-7-14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeySJIZQMDMQCJGLE-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.72
Rot. Bonds2

About benzyl 4-fluoro-5-oxoazocane-1-carboxylate

benzyl 4-fluoro-5-oxoazocane-1-carboxylate (PubChem CID 122547365) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is benzyl 4-fluoro-5-oxoazocane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-5-oxoazocane-1-carboxylate
PubChem CID122547365
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Namebenzyl 4-fluoro-5-oxoazocane-1-carboxylate
SMILESO=C1CCCN(C(=O)OCc2ccccc2)CCC1F
InChIInChI=1S/C15H18FNO3/c16-13-8-10-17(9-4-7-14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeySJIZQMDMQCJGLE-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-fluoro-5-oxoazocane-1-carboxylate 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

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-fluoropiperidine-1-carbonyl)piperidine-1-carboxylate
CID 169044811
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780

Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-5-oxoazocane-1-carboxylate?
The IUPAC name of benzyl 4-fluoro-5-oxoazocane-1-carboxylate (CID 122547365) is benzyl 4-fluoro-5-oxoazocane-1-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-5-oxoazocane-1-carboxylate?
The canonical SMILES for benzyl 4-fluoro-5-oxoazocane-1-carboxylate is O=C1CCCN(C(=O)OCc2ccccc2)CCC1F.
What is the InChIKey of benzyl 4-fluoro-5-oxoazocane-1-carboxylate?
The InChIKey is SJIZQMDMQCJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-13-8-10-17(9-4-7-14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of benzyl 4-fluoro-5-oxoazocane-1-carboxylate?
benzyl 4-fluoro-5-oxoazocane-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-5-oxoazocane-1-carboxylate is sourced from PubChem (CID 122547365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).