ethyl 4-hydroxy-4-methylazepane-1-carboxylate

C10H19NO3 — CID 107406895

IUPACethyl 4-hydroxy-4-methylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H19NO3/c1-3-14-9(12)11-7-4-5-10(2,13)6-8-11/h13H,3-8H2,1-2H3
InChIKeyTXTDLPNVWRYYOQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.38
Rot. Bonds1

About ethyl 4-hydroxy-4-methylazepane-1-carboxylate

ethyl 4-hydroxy-4-methylazepane-1-carboxylate (PubChem CID 107406895) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methylazepane-1-carboxylate
PubChem CID107406895
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameethyl 4-hydroxy-4-methylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H19NO3/c1-3-14-9(12)11-7-4-5-10(2,13)6-8-11/h13H,3-8H2,1-2H3
InChIKeyTXTDLPNVWRYYOQ-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
CID 107405958
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-methyl-4-propylazepane-1-carboxylate
CID 146751878
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 70795313
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
2-ethoxy-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874750
ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405138
3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
CID 107404376
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-methylazepane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-methylazepane-1-carboxylate (CID 107406895) is ethyl 4-hydroxy-4-methylazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-methylazepane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-methylazepane-1-carboxylate is CCOC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-methylazepane-1-carboxylate?
The InChIKey is TXTDLPNVWRYYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-14-9(12)11-7-4-5-10(2,13)6-8-11/h13H,3-8H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-methylazepane-1-carboxylate?
ethyl 4-hydroxy-4-methylazepane-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-methylazepane-1-carboxylate is sourced from PubChem (CID 107406895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).