4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate

C14H21NO4 — CID 118602977

IUPAC4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-10-6-5-9-15-11(16)7-8-12(15)17/h7-8H,4-6,9-10H2,1-3H3
InChIKeyNNYJCKIYRFVTIA-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.67
Rot. Bonds7

About 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate

4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate (PubChem CID 118602977) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
PubChem CID118602977
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-10-6-5-9-15-11(16)7-8-12(15)17/h7-8H,4-6,9-10H2,1-3H3
InChIKeyNNYJCKIYRFVTIA-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
2-Methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 15755510
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate
CID 22886393
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
4-(2,5-Dioxopyrrol-1-yl)butyl acetate
CID 54400420
(2,5-Dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
CID 58803607
2-(2,5-Dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 59095461
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
3-Methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337763
Pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
3-Methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 69338033

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate (CID 118602977) is 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The InChIKey is NNYJCKIYRFVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-14(2,3)13(18)19-10-6-5-9-15-11(16)7-8-12(15)17/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate has a molecular weight of 267.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118602977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).