2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate

C11H21NO3 — CID 79349080

IUPAC2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OCCO)CC1
InChIInChI=1S/C11H21NO3/c1-11(2)4-3-6-12(7-5-11)10(14)15-9-8-13/h13H,3-9H2,1-2H3
InChIKeyDYYDLBVKOGHFCU-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.63
Rot. Bonds2

About 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate

2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate (PubChem CID 79349080) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate
PubChem CID79349080
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OCCO)CC1
InChIInChI=1S/C11H21NO3/c1-11(2)4-3-6-12(7-5-11)10(14)15-9-8-13/h13H,3-9H2,1-2H3
InChIKeyDYYDLBVKOGHFCU-UHFFFAOYSA-N
XLogP1.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate (CID 79349080) is 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate is CC1(C)CCCN(C(=O)OCCO)CC1.
What is the InChIKey of 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate?
The InChIKey is DYYDLBVKOGHFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2)4-3-6-12(7-5-11)10(14)15-9-8-13/h13H,3-9H2,1-2H3.
What are the key properties of 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate?
2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate has a molecular weight of 215.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate is sourced from PubChem (CID 79349080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).