tert-butyl 4-methylazepane-1-carboxylate

C12H23NO2 — CID 58936425

IUPACtert-butyl 4-methylazepane-1-carboxylate
SMILESCC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyLLLNVGJITNDUPJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 4-methylazepane-1-carboxylate

tert-butyl 4-methylazepane-1-carboxylate (PubChem CID 58936425) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylazepane-1-carboxylate
PubChem CID58936425
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 4-methylazepane-1-carboxylate
SMILESCC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyLLLNVGJITNDUPJ-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-methylazepane-1-carboxylate (CID 58936425) is tert-butyl 4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylazepane-1-carboxylate is CC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methylazepane-1-carboxylate?
The InChIKey is LLLNVGJITNDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-methylazepane-1-carboxylate?
tert-butyl 4-methylazepane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylazepane-1-carboxylate is sourced from PubChem (CID 58936425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).