5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one

C14H27NO3 — CID 103676736

IUPAC5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOCC(O)CN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H27NO3/c1-14(2,3)11-5-6-13(17)15(8-7-11)9-12(16)10-18-4/h11-12,16H,5-10H2,1-4H3
InChIKeyMKYNOBKACQPNDV-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.67
Rot. Bonds4

About 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one

5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one (PubChem CID 103676736) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
PubChem CID103676736
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOCC(O)CN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H27NO3/c1-14(2,3)11-5-6-13(17)15(8-7-11)9-12(16)10-18-4/h11-12,16H,5-10H2,1-4H3
InChIKeyMKYNOBKACQPNDV-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
CID 113237956
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
1-(4-tert-butylpiperidin-1-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106991971
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
CID 101268007
5-tert-butyl-1-(2-methylpropyl)piperidin-2-one
CID 139951314
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
CID 79569324
5-tert-butyl-1-(3-oxopentan-2-yl)azepan-2-one
CID 64866734
1-[2-[(4-tert-butylcyclohexyl)amino]propyl]pyrrolidin-2-one
CID 60935140

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The IUPAC name of 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one (CID 103676736) is 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one is COCC(O)CN1CCC(C(C)(C)C)CCC1=O.
What is the InChIKey of 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The InChIKey is MKYNOBKACQPNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-14(2,3)11-5-6-13(17)15(8-7-11)9-12(16)10-18-4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one?
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one has a molecular weight of 257.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one is sourced from PubChem (CID 103676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).