tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

C12H21NO2 — CID 90295943

IUPACtert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC1=CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h6H,5,7-9H2,1-4H3
InChIKeyIGYVDGQMUIGNQP-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.96
Rot. Bonds

About tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 90295943) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID90295943
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC1=CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h6H,5,7-9H2,1-4H3
InChIKeyIGYVDGQMUIGNQP-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.96
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 tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 90295943) is tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is CC1=CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is IGYVDGQMUIGNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h6H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 211.31 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 90295943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).