benzyl 3-fluoro-4-iodopiperidine-1-carboxylate

C13H15FINO2 — CID 166077335

IUPACbenzyl 3-fluoro-4-iodopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(I)C(F)C1
InChIInChI=1S/C13H15FINO2/c14-11-8-16(7-6-12(11)15)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyVMQIICSIDAODFE-UHFFFAOYSA-N
MW363.17 g/mol
LogP3.17
Rot. Bonds2

About benzyl 3-fluoro-4-iodopiperidine-1-carboxylate

benzyl 3-fluoro-4-iodopiperidine-1-carboxylate (PubChem CID 166077335) has the molecular formula C13H15FINO2 and a molecular weight of 363.17 g/mol. Its IUPAC name is benzyl 3-fluoro-4-iodopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-iodopiperidine-1-carboxylate
PubChem CID166077335
Molecular FormulaC13H15FINO2
Molecular Weight363.17 g/mol
Exact Mass363.01
IUPAC Namebenzyl 3-fluoro-4-iodopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(I)C(F)C1
InChIInChI=1S/C13H15FINO2/c14-11-8-16(7-6-12(11)15)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyVMQIICSIDAODFE-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 3-fluoro-4-iodopiperidine-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 (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-iodopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-4-iodopiperidine-1-carboxylate (CID 166077335) is benzyl 3-fluoro-4-iodopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-4-iodopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-4-iodopiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(I)C(F)C1.
What is the InChIKey of benzyl 3-fluoro-4-iodopiperidine-1-carboxylate?
The InChIKey is VMQIICSIDAODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FINO2/c14-11-8-16(7-6-12(11)15)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of benzyl 3-fluoro-4-iodopiperidine-1-carboxylate?
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate has a molecular weight of 363.17 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-iodopiperidine-1-carboxylate is sourced from PubChem (CID 166077335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).