(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate

C17H21NO5 — CID 122360016

IUPAC(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
SMILESCC(C)(COCc1ccccc1)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21NO5/c1-17(2,12-22-11-13-6-4-3-5-7-13)10-16(21)23-18-14(19)8-9-15(18)20/h3-7H,8-12H2,1-2H3
InChIKeyKBQFAOULCJNRBX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.23
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate

(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate (PubChem CID 122360016) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
PubChem CID122360016
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
SMILESCC(C)(COCc1ccccc1)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21NO5/c1-17(2,12-22-11-13-6-4-3-5-7-13)10-16(21)23-18-14(19)8-9-15(18)20/h3-7H,8-12H2,1-2H3
InChIKeyKBQFAOULCJNRBX-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2,2-dimethyl-4-oxobutoxy]-3,3-dimethylbutanoate
CID 155696616
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[2,4-bis(phenylmethoxy)phenyl]acetate
CID 11732990
(2,5-dioxopyrrolidin-1-yl) 2-[[(3R,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 169281449
1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-[3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-3-methyl-5-oxopentanoyl]oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 3-methylpentanedioate
CID 126611155
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate (CID 122360016) is (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate is CC(C)(COCc1ccccc1)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate?
The InChIKey is KBQFAOULCJNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,12-22-11-13-6-4-3-5-7-13)10-16(21)23-18-14(19)8-9-15(18)20/h3-7H,8-12H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate?
(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate has a molecular weight of 319.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate is sourced from PubChem (CID 122360016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).