ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate

C22H25IN2O3 — CID 10624960

IUPACethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H](C)C[C@@H]1CI
InChIInChI=1S/C22H25IN2O3/c1-3-28-22(27)25-19(15-23)14-16(2)24(21(25)26)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,3,14-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyMENSRMBTEFNPNC-VQIMIIECSA-N
MW492.36 g/mol
LogP5.25
Rot. Bonds5

About ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate

ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate (PubChem CID 10624960) has the molecular formula C22H25IN2O3 and a molecular weight of 492.36 g/mol. Its IUPAC name is ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate
PubChem CID10624960
Molecular FormulaC22H25IN2O3
Molecular Weight492.36 g/mol
Exact Mass492.09
IUPAC Nameethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate
SMILESCCOC(=O)N1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H](C)C[C@@H]1CI
InChIInChI=1S/C22H25IN2O3/c1-3-28-22(27)25-19(15-23)14-16(2)24(21(25)26)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,3,14-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyMENSRMBTEFNPNC-VQIMIIECSA-N
XLogP5.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.25
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

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ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
CID 178079830
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
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ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
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CID 92643637

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate?
The IUPAC name of ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate (CID 10624960) is ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate.
What is the SMILES notation for ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate?
The canonical SMILES for ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate is CCOC(=O)N1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H](C)C[C@@H]1CI.
What is the InChIKey of ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate?
The InChIKey is MENSRMBTEFNPNC-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25IN2O3/c1-3-28-22(27)25-19(15-23)14-16(2)24(21(25)26)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,3,14-15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate?
ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate has a molecular weight of 492.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R)-3-benzhydryl-6-(iodomethyl)-4-methyl-2-oxo-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 10624960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).