2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate

C13H23NO2 — CID 123996744

IUPAC2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC=CC(C)CC1
InChIInChI=1S/C13H23NO2/c1-5-13(3,4)16-12(15)14-9-6-7-11(2)8-10-14/h6-7,11H,5,8-10H2,1-4H3
InChIKeyMJTSPSHIQSXAHI-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.21
Rot. Bonds2

About 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate

2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 123996744) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID123996744
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC=CC(C)CC1
InChIInChI=1S/C13H23NO2/c1-5-13(3,4)16-12(15)14-9-6-7-11(2)8-10-14/h6-7,11H,5,8-10H2,1-4H3
InChIKeyMJTSPSHIQSXAHI-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 123996744) is 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate is CCC(C)(C)OC(=O)N1CC=CC(C)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is MJTSPSHIQSXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-13(3,4)16-12(15)14-9-6-7-11(2)8-10-14/h6-7,11H,5,8-10H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 123996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).