tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride

C12H22ClNO3 — CID 133062275

IUPACtert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
SMILESCC1CCN(C(=O)OC(C)(C)C)CCC1=O.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;/h9H,5-8H2,1-4H3;1H
InChIKeyZLKRFTIXDTZFJO-UHFFFAOYSA-N
MW263.76 g/mol
LogP2.64
Rot. Bonds

About tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride

tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride (PubChem CID 133062275) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
PubChem CID133062275
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Nametert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
SMILESCC1CCN(C(=O)OC(C)(C)C)CCC1=O.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;/h9H,5-8H2,1-4H3;1H
InChIKeyZLKRFTIXDTZFJO-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride (CID 133062275) is tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride is CC1CCN(C(=O)OC(C)(C)C)CCC1=O.Cl.
What is the InChIKey of tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride?
The InChIKey is ZLKRFTIXDTZFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.ClH/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;/h9H,5-8H2,1-4H3;1H.
What are the key properties of tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride?
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride has a molecular weight of 263.76 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride is sourced from PubChem (CID 133062275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).