1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

C16H25NO5 — CID 69417292

IUPAC1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESC=CC(O)C1=CCC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO5/c1-6-13(18)11-7-8-12(14(19)21-5)17(10-9-11)15(20)22-16(2,3)4/h6-7,12-13,18H,1,8-10H2,2-5H3
InChIKeyLYJLICLWSLTYNE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.03
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 69417292) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID69417292
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESC=CC(O)C1=CCC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO5/c1-6-13(18)11-7-8-12(14(19)21-5)17(10-9-11)15(20)22-16(2,3)4/h6-7,12-13,18H,1,8-10H2,2-5H3
InChIKeyLYJLICLWSLTYNE-UHFFFAOYSA-N
XLogP2.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
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1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
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1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 69417292) is 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is C=CC(O)C1=CCC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is LYJLICLWSLTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-6-13(18)11-7-8-12(14(19)21-5)17(10-9-11)15(20)22-16(2,3)4/h6-7,12-13,18H,1,8-10H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 5-(1-hydroxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 69417292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).