benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate

C21H24INO3 — CID 59337549

IUPACbenzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate
SMILESCC1(CI)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C21H24INO3/c1-21(15-22)16-23(12-17-8-4-2-5-9-17)19(14-26-21)20(24)25-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-,21?/m0/s1
InChIKeyPETWURBQGVEHKF-ZQRQZVKFSA-N
MW465.33 g/mol
LogP3.82
Rot. Bonds6

About benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate

benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate (PubChem CID 59337549) has the molecular formula C21H24INO3 and a molecular weight of 465.33 g/mol. Its IUPAC name is benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate
PubChem CID59337549
Molecular FormulaC21H24INO3
Molecular Weight465.33 g/mol
Exact Mass465.08
IUPAC Namebenzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate
SMILESCC1(CI)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C21H24INO3/c1-21(15-22)16-23(12-17-8-4-2-5-9-17)19(14-26-21)20(24)25-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-,21?/m0/s1
InChIKeyPETWURBQGVEHKF-ZQRQZVKFSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-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)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
CID 59337560
methyl 7-benzyl-2,2-difluoro-4-oxa-7-azaspiro[2.5]octane-6-carboxylate
CID 168867937
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
CID 11565018
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate?
The IUPAC name of benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate (CID 59337549) is benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate?
The canonical SMILES for benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate is CC1(CI)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate?
The InChIKey is PETWURBQGVEHKF-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H24INO3/c1-21(15-22)16-23(12-17-8-4-2-5-9-17)19(14-26-21)20(24)25-13-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-,21?/m0/s1.
What are the key properties of benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate?
benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate has a molecular weight of 465.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate is sourced from PubChem (CID 59337549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).