(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one

C18H27NO2 — CID 101253981

IUPAC(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)15-9-10-17(21)19(12-11-15)13-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyODPVIOIQFAWCIX-JKSUJKDBSA-N
MW289.42 g/mol
LogP3.39
Rot. Bonds3

About (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one

(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one (PubChem CID 101253981) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
PubChem CID101253981
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,3)15-9-10-17(21)19(12-11-15)13-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyODPVIOIQFAWCIX-JKSUJKDBSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 103676736
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
CID 101268007
5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
4-tert-butyl-1-[2-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidin-2-one
CID 104512641
4-(2-hydroxy-2-phenylethyl)morpholin-3-one
CID 79469635
1-ethyl-4-(2-hydroxy-2-phenylethyl)piperazine-2,3-dione
CID 60886984
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
4-tert-butyl-N-(1-phenylethyl)cyclohexan-1-imine
CID 14609244
4-amino-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
CID 168698967
1-[6-[(1R)-2-(4-tert-butylpiperidin-1-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501002

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one?
The IUPAC name of (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one (CID 101253981) is (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one.
What is the SMILES notation for (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one?
The canonical SMILES for (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one is CC(C)(C)[C@H]1CCC(=O)N(C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one?
The InChIKey is ODPVIOIQFAWCIX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)15-9-10-17(21)19(12-11-15)13-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one?
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one is sourced from PubChem (CID 101253981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).