tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate

C22H33NO4 — CID 118222044

IUPACtert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccccc2)CC(=O)C1C(C)(C)C
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-18(24)14-17(26-15-16-10-8-7-9-11-16)12-13-23(19)20(25)27-22(4,5)6/h7-11,17,19H,12-15H2,1-6H3
InChIKeyINBJCFLKRWPZPK-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate

tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate (PubChem CID 118222044) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate
PubChem CID118222044
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccccc2)CC(=O)C1C(C)(C)C
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-18(24)14-17(26-15-16-10-8-7-9-11-16)12-13-23(19)20(25)27-22(4,5)6/h7-11,17,19H,12-15H2,1-6H3
InChIKeyINBJCFLKRWPZPK-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate (CID 118222044) is tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccccc2)CC(=O)C1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate?
The InChIKey is INBJCFLKRWPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-21(2,3)19-18(24)14-17(26-15-16-10-8-7-9-11-16)12-13-23(19)20(25)27-22(4,5)6/h7-11,17,19H,12-15H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate?
tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-3-oxo-5-phenylmethoxyazepane-1-carboxylate is sourced from PubChem (CID 118222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).