benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate

C14H17I2NO3 — CID 99564646

IUPACbenzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](CI)O[C@@H](CI)C1
InChIInChI=1S/C14H17I2NO3/c15-6-12-8-17(9-13(7-16)20-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyMYBQOGMLRAPBFM-STQMWFEESA-N
MW501.10 g/mol
LogP3.26
Rot. Bonds4

About benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate

benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate (PubChem CID 99564646) has the molecular formula C14H17I2NO3 and a molecular weight of 501.10 g/mol. Its IUPAC name is benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
PubChem CID99564646
Molecular FormulaC14H17I2NO3
Molecular Weight501.10 g/mol
Exact Mass500.93
IUPAC Namebenzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](CI)O[C@@H](CI)C1
InChIInChI=1S/C14H17I2NO3/c15-6-12-8-17(9-13(7-16)20-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyMYBQOGMLRAPBFM-STQMWFEESA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.10
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
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CID 178195250
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate?
The IUPAC name of benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate (CID 99564646) is benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate.
What is the SMILES notation for benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate?
The canonical SMILES for benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate is O=C(OCc1ccccc1)N1C[C@H](CI)O[C@@H](CI)C1.
What is the InChIKey of benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate?
The InChIKey is MYBQOGMLRAPBFM-STQMWFEESA-N. The full InChI is InChI=1S/C14H17I2NO3/c15-6-12-8-17(9-13(7-16)20-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1.
What are the key properties of benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate?
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate has a molecular weight of 501.10 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate is sourced from PubChem (CID 99564646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).