tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate

C14H27NO5 — CID 162409391

IUPACtert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(COCCO)CC1
InChIInChI=1S/C14H27NO5/c1-13(2,3)20-12(17)15-7-4-5-14(18,6-8-15)11-19-10-9-16/h16,18H,4-11H2,1-3H3
InChIKeyDHZCYDRDANEUGG-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate

tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate (PubChem CID 162409391) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate
PubChem CID162409391
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nametert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(COCCO)CC1
InChIInChI=1S/C14H27NO5/c1-13(2,3)20-12(17)15-7-4-5-14(18,6-8-15)11-19-10-9-16/h16,18H,4-11H2,1-3H3
InChIKeyDHZCYDRDANEUGG-UHFFFAOYSA-N
XLogP1.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate (CID 162409391) is tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)(COCCO)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate?
The InChIKey is DHZCYDRDANEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-13(2,3)20-12(17)15-7-4-5-14(18,6-8-15)11-19-10-9-16/h16,18H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate?
tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate is sourced from PubChem (CID 162409391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).