1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate

C18H24N2O4 — CID 11370987

IUPAC1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-13-9-5-8-12-19(20)16(21)23-14-15-10-6-4-7-11-15/h4-8,10-11H,9,12-14H2,1-3H3
InChIKeyQITXFOFCEVJVDI-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.74
Rot. Bonds2

About 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate (PubChem CID 11370987) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate
PubChem CID11370987
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-13-9-5-8-12-19(20)16(21)23-14-15-10-6-4-7-11-15/h4-8,10-11H,9,12-14H2,1-3H3
InChIKeyQITXFOFCEVJVDI-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
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1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate (CID 11370987) is 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC=CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate?
The InChIKey is QITXFOFCEVJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-13-9-5-8-12-19(20)16(21)23-14-15-10-6-4-7-11-15/h4-8,10-11H,9,12-14H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate is sourced from PubChem (CID 11370987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).