ethyl 2,2,3-trimethylazepane-1-carboxylate

C12H23NO2 — CID 57044497

IUPACethyl 2,2,3-trimethylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(C)C1(C)C
InChIInChI=1S/C12H23NO2/c1-5-15-11(14)13-9-7-6-8-10(2)12(13,3)4/h10H,5-9H2,1-4H3
InChIKeyVQNKWEMILFNSQJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.04
Rot. Bonds1

About ethyl 2,2,3-trimethylazepane-1-carboxylate

ethyl 2,2,3-trimethylazepane-1-carboxylate (PubChem CID 57044497) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 2,2,3-trimethylazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,3-trimethylazepane-1-carboxylate
PubChem CID57044497
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 2,2,3-trimethylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(C)C1(C)C
InChIInChI=1S/C12H23NO2/c1-5-15-11(14)13-9-7-6-8-10(2)12(13,3)4/h10H,5-9H2,1-4H3
InChIKeyVQNKWEMILFNSQJ-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 ethyl 2,2,3-trimethylazepane-1-carboxylate?
The IUPAC name of ethyl 2,2,3-trimethylazepane-1-carboxylate (CID 57044497) is ethyl 2,2,3-trimethylazepane-1-carboxylate.
What is the SMILES notation for ethyl 2,2,3-trimethylazepane-1-carboxylate?
The canonical SMILES for ethyl 2,2,3-trimethylazepane-1-carboxylate is CCOC(=O)N1CCCCC(C)C1(C)C.
What is the InChIKey of ethyl 2,2,3-trimethylazepane-1-carboxylate?
The InChIKey is VQNKWEMILFNSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-15-11(14)13-9-7-6-8-10(2)12(13,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2,2,3-trimethylazepane-1-carboxylate?
ethyl 2,2,3-trimethylazepane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3-trimethylazepane-1-carboxylate is sourced from PubChem (CID 57044497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).