tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

C20H28N2O6 — CID 76717191

IUPACtert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCc1c(C(=O)N(C)C)cccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28N2O6/c1-12-13(17(24)21(5)6)8-7-9-14(12)22-10-11-27-16(18(22)25)15(23)19(26)28-20(2,3)4/h7-9,15-16,23H,10-11H2,1-6H3
InChIKeyCXFOWCMTAOWIND-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.13
Rot. Bonds4

About tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (PubChem CID 76717191) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
PubChem CID76717191
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCc1c(C(=O)N(C)C)cccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28N2O6/c1-12-13(17(24)21(5)6)8-7-9-14(12)22-10-11-27-16(18(22)25)15(23)19(26)28-20(2,3)4/h7-9,15-16,23H,10-11H2,1-6H3
InChIKeyCXFOWCMTAOWIND-UHFFFAOYSA-N
XLogP1.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58181883
methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67223177
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243541
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181511
tert-butyl (2R)-2-[(2R)-4-[2-(difluoromethoxy)-5-fluorophenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 67222978
tert-butyl 2-hydroxy-2-[4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 76717019
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290515
tert-butyl (2R)-2-[(2R)-4-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181599
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290529
(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
CID 50995939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (CID 76717191) is tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is Cc1c(C(=O)N(C)C)cccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The InChIKey is CXFOWCMTAOWIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12-13(17(24)21(5)6)8-7-9-14(12)22-10-11-27-16(18(22)25)15(23)19(26)28-20(2,3)4/h7-9,15-16,23H,10-11H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate has a molecular weight of 392.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 76717191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).