1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate

C19H25NO11 — CID 129184283

IUPAC1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
SMILESCCCCOC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C19H25NO11/c1-4-5-8-27-17(25)11(9-16(24)31-20-13(21)6-7-14(20)22)28-15(23)10-12-18(26)30-19(2,3)29-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyHIAFXFLHEKWGMQ-RYUDHWBXSA-N
MW443.41 g/mol
LogP0.31
Rot. Bonds10

About 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate

1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate (PubChem CID 129184283) has the molecular formula C19H25NO11 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
PubChem CID129184283
Molecular FormulaC19H25NO11
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
SMILESCCCCOC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C19H25NO11/c1-4-5-8-27-17(25)11(9-16(24)31-20-13(21)6-7-14(20)22)28-15(23)10-12-18(26)30-19(2,3)29-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyHIAFXFLHEKWGMQ-RYUDHWBXSA-N
XLogP0.31
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?
The IUPAC name of 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate (CID 129184283) is 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?
The canonical SMILES for 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate is CCCCOC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)C[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?
The InChIKey is HIAFXFLHEKWGMQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H25NO11/c1-4-5-8-27-17(25)11(9-16(24)31-20-13(21)6-7-14(20)22)28-15(23)10-12-18(26)30-19(2,3)29-12/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?
1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate has a molecular weight of 443.41 g/mol, XLogP of 0.31, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate is sourced from PubChem (CID 129184283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).