methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate

C22H27N3O2 — CID 10361490

IUPACmethyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(C)(C)C)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)24-16-15-19(20(26)27-4)25(18-13-9-6-10-14-18)21(24)23-17-11-7-5-8-12-17/h5-14,19H,15-16H2,1-4H3/b23-21+/t19-/m0/s1
InChIKeyBWENRAOPFLZCSF-KFGJJWJMSA-N
MW365.48 g/mol
LogP4.23
Rot. Bonds3

About methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate

methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate (PubChem CID 10361490) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
PubChem CID10361490
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(C)(C)C)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)24-16-15-19(20(26)27-4)25(18-13-9-6-10-14-18)21(24)23-17-11-7-5-8-12-17/h5-14,19H,15-16H2,1-4H3/b23-21+/t19-/m0/s1
InChIKeyBWENRAOPFLZCSF-KFGJJWJMSA-N
XLogP4.23
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
CID 10411049
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
CID 10385253
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-tritylazetidine-2-carboxylate
CID 22328406
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl (2R,4R)-6-cyano-4-methyl-1-phenyl-3,4-dihydro-2H-pyridine-2-carboxylate
CID 10753560
2-methyl-2-(4-methyl-2-oxo-3-phenyl-1,3-diazinan-1-yl)propanoic acid
CID 139705211
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The IUPAC name of methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate (CID 10361490) is methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The canonical SMILES for methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate is COC(=O)[C@@H]1CCN(C(C)(C)C)/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The InChIKey is BWENRAOPFLZCSF-KFGJJWJMSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,3)24-16-15-19(20(26)27-4)25(18-13-9-6-10-14-18)21(24)23-17-11-7-5-8-12-17/h5-14,19H,15-16H2,1-4H3/b23-21+/t19-/m0/s1.
What are the key properties of methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 10361490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).