tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate

C21H28N2O7 — CID 58181676

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)C)c2)C1=O
InChIInChI=1S/C21H28N2O7/c1-13(24)29-17(20(27)30-21(2,3)4)16-19(26)23(10-11-28-16)15-9-7-8-14(12-15)18(25)22(5)6/h7-9,12,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1
InChIKeyLRDKNFQUSVOBDM-IAGOWNOFSA-N
MW420.46 g/mol
LogP1.39
Rot. Bonds5

About tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate (PubChem CID 58181676) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate
PubChem CID58181676
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)C)c2)C1=O
InChIInChI=1S/C21H28N2O7/c1-13(24)29-17(20(27)30-21(2,3)4)16-19(26)23(10-11-28-16)15-9-7-8-14(12-15)18(25)22(5)6/h7-9,12,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1
InChIKeyLRDKNFQUSVOBDM-IAGOWNOFSA-N
XLogP1.39
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate (CID 58181676) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)C)c2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The InChIKey is LRDKNFQUSVOBDM-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-13(24)29-17(20(27)30-21(2,3)4)16-19(26)23(10-11-28-16)15-9-7-8-14(12-15)18(25)22(5)6/h7-9,12,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 420.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)phenyl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 58181676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).