(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate

C16H25N3O9 — CID 88925927

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate
SMILESCNC(=O)OCC(COC(=O)NC)OCCC(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O9/c1-10(14(22)28-19-12(20)4-5-13(19)21)6-7-25-11(8-26-15(23)17-2)9-27-16(24)18-3/h10-11H,4-9H2,1-3H3,(H,17,23)(H,18,24)
InChIKeyKFNZJMJSBPGQRH-UHFFFAOYSA-N
MW403.39 g/mol
LogP-0.28
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate (PubChem CID 88925927) has the molecular formula C16H25N3O9 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate
PubChem CID88925927
Molecular FormulaC16H25N3O9
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate
SMILESCNC(=O)OCC(COC(=O)NC)OCCC(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O9/c1-10(14(22)28-19-12(20)4-5-13(19)21)6-7-25-11(8-26-15(23)17-2)9-27-16(24)18-3/h10-11H,4-9H2,1-3H3,(H,17,23)(H,18,24)
InChIKeyKFNZJMJSBPGQRH-UHFFFAOYSA-N
XLogP-0.28
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
azanide;(2,5-dioxopyrrolidin-1-yl) 2,4-dimethyl-5-oxopentanoate;yttrium(3+)
CID 20683205
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
(2,5-dioxopyrrolidin-1-yl) 2,3-dimethoxypropanoate
CID 59499271
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-oxo-5-(propylamino)pentanoate
CID 58840414
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
[3-(methylcarbamoyloxy)-2-propoxypropyl] N-methylcarbamate;N-methylformamide
CID 161009364
(2,5-dioxopyrrolidin-1-yl) N-(2-methyl-1-propan-2-yloxypropan-2-yl)carbamate
CID 139347516

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate (CID 88925927) is (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate is CNC(=O)OCC(COC(=O)NC)OCCC(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate?
The InChIKey is KFNZJMJSBPGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O9/c1-10(14(22)28-19-12(20)4-5-13(19)21)6-7-25-11(8-26-15(23)17-2)9-27-16(24)18-3/h10-11H,4-9H2,1-3H3,(H,17,23)(H,18,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate has a molecular weight of 403.39 g/mol, XLogP of -0.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis(methylcarbamoyloxy)propan-2-yloxy]-2-methylbutanoate is sourced from PubChem (CID 88925927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).