1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione

C17H23NO3 — CID 94806855

IUPAC1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@H]1COCCN1C(=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-12-11-21-10-9-18(12)16(20)15(19)13-5-7-14(8-6-13)17(2,3)4/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyWKMBEFPBQGWEOJ-LBPRGKRZSA-N
MW289.38 g/mol
LogP2.41
Rot. Bonds2

About 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione

1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione (PubChem CID 94806855) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione
PubChem CID94806855
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@H]1COCCN1C(=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-12-11-21-10-9-18(12)16(20)15(19)13-5-7-14(8-6-13)17(2,3)4/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyWKMBEFPBQGWEOJ-LBPRGKRZSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione with MolForge

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Related Compounds

2-(4-aminophenyl)-2-methyl-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774544
[4-(aminomethyl)phenyl]-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 119293249
(3R)-N-tert-butyl-3-methylmorpholine-4-carboxamide
CID 106774167
2-hydroxy-2-methyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 103429510
(3,4-difluorophenyl)-(3-methylmorpholin-4-yl)methanone
CID 110292238
3-methyl-N-phenylmorpholine-4-carboxamide
CID 47166676
(3S)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887208
(3R)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887206
(3-methylmorpholin-4-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 47168279
(6-chloro-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 43429048
2-(hydroxymethyl)-1-(3-methylmorpholin-4-yl)prop-2-en-1-one
CID 131132260
[4-bromo-3-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832464

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione (CID 94806855) is 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione is C[C@H]1COCCN1C(=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione?
The InChIKey is WKMBEFPBQGWEOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-11-21-10-9-18(12)16(20)15(19)13-5-7-14(8-6-13)17(2,3)4/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione?
1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione has a molecular weight of 289.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]ethane-1,2-dione is sourced from PubChem (CID 94806855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).