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

C17H27NO5 — CID 69423521

IUPAC1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESC=CC(OC)C1=CCC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO5/c1-7-14(21-5)12-8-9-13(15(19)22-6)18(11-10-12)16(20)23-17(2,3)4/h7-8,13-14H,1,9-11H2,2-6H3
InChIKeyJCFYRDGXWLNDLX-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.69
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 69423521) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID69423521
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESC=CC(OC)C1=CCC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO5/c1-7-14(21-5)12-8-9-13(15(19)22-6)18(11-10-12)16(20)23-17(2,3)4/h7-8,13-14H,1,9-11H2,2-6H3
InChIKeyJCFYRDGXWLNDLX-UHFFFAOYSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 69423521) is 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-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-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is C=CC(OC)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-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is JCFYRDGXWLNDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-7-14(21-5)12-8-9-13(15(19)22-6)18(11-10-12)16(20)23-17(2,3)4/h7-8,13-14H,1,9-11H2,2-6H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-(1-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 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-methoxyprop-2-enyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 69423521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).