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

C28H31N3O2 — CID 10411049

IUPACbenzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
SMILESCC(C)(C)N1CC[C@@H](C(=O)OCc2ccccc2)N(c2ccccc2)/C1=N/c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)30-20-19-25(26(32)33-21-22-13-7-4-8-14-22)31(24-17-11-6-12-18-24)27(30)29-23-15-9-5-10-16-23/h4-18,25H,19-21H2,1-3H3/b29-27+/t25-/m0/s1
InChIKeyOJSPZPZEASYZLV-FNLQBEHQSA-N
MW441.58 g/mol
LogP5.80
Rot. Bonds5

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

benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate (PubChem CID 10411049) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
PubChem CID10411049
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Namebenzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
SMILESCC(C)(C)N1CC[C@@H](C(=O)OCc2ccccc2)N(c2ccccc2)/C1=N/c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)30-20-19-25(26(32)33-21-22-13-7-4-8-14-22)31(24-17-11-6-12-18-24)27(30)29-23-15-9-5-10-16-23/h4-18,25H,19-21H2,1-3H3/b29-27+/t25-/m0/s1
InChIKeyOJSPZPZEASYZLV-FNLQBEHQSA-N
XLogP5.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.80
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

methyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
CID 10361490
benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
CID 10385253
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate
CID 23303238

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The IUPAC name of benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate (CID 10411049) is benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate.
What is the SMILES notation for benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The canonical SMILES for benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate is CC(C)(C)N1CC[C@@H](C(=O)OCc2ccccc2)N(c2ccccc2)/C1=N/c1ccccc1.
What is the InChIKey of benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
The InChIKey is OJSPZPZEASYZLV-FNLQBEHQSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-28(2,3)30-20-19-25(26(32)33-21-22-13-7-4-8-14-22)31(24-17-11-6-12-18-24)27(30)29-23-15-9-5-10-16-23/h4-18,25H,19-21H2,1-3H3/b29-27+/t25-/m0/s1.
What are the key properties of benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate?
benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 10411049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).