2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate

C19H28N2O6 — CID 134279330

IUPAC2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)26-17(22)20-10-11-21(27-16(12-20)14-24-4)18(23)25-13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyWEOSPSFKRGVMBB-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.82
Rot. Bonds4

About 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate

2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate (PubChem CID 134279330) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate
PubChem CID134279330
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)26-17(22)20-10-11-21(27-16(12-20)14-24-4)18(23)25-13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyWEOSPSFKRGVMBB-UHFFFAOYSA-N
XLogP2.82
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate with MolForge

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Related Compounds

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benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
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benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
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1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
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tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
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4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate?
The IUPAC name of 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate (CID 134279330) is 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate?
The canonical SMILES for 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate is COCC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)O1.
What is the InChIKey of 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate?
The InChIKey is WEOSPSFKRGVMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-19(2,3)26-17(22)20-10-11-21(27-16(12-20)14-24-4)18(23)25-13-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3.
What are the key properties of 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate?
2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 5-O-tert-butyl 7-(methoxymethyl)-1,2,5-oxadiazepane-2,5-dicarboxylate is sourced from PubChem (CID 134279330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).