1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate

C20H28N2O8 — CID 90373762

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate
SMILESCC(C)=CC(=O)NCC1CCC(C(=O)OC(C)OC(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H28N2O8/c1-12(2)10-16(23)21-11-14-4-6-15(7-5-14)19(26)28-13(3)29-20(27)30-22-17(24)8-9-18(22)25/h10,13-15H,4-9,11H2,1-3H3,(H,21,23)
InChIKeyNZHTVFYVFAQDJP-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.98
Rot. Bonds7

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 90373762) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate
PubChem CID90373762
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate
SMILESCC(C)=CC(=O)NCC1CCC(C(=O)OC(C)OC(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H28N2O8/c1-12(2)10-16(23)21-11-14-4-6-15(7-5-14)19(26)28-13(3)29-20(27)30-22-17(24)8-9-18(22)25/h10,13-15H,4-9,11H2,1-3H3,(H,21,23)
InChIKeyNZHTVFYVFAQDJP-UHFFFAOYSA-N
XLogP1.98
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
CID 90373404
N-[(4-hydroxycyclohexyl)methyl]-3-methylbut-2-enamide
CID 106123870
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373535
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
propan-2-yl 4-[(2-methylpropanoylamino)methyl]cyclohexane-1-carboxylate
CID 71263253
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
CID 140651778
N-(cyclopropylmethyl)-2-(7-oxo-4-propan-2-yl-1,4-diazepan-1-yl)acetamide
CID 50842221
cyclopentane;(2,5-dioxopyrrolidin-1-yl) cyclopentanecarboxylate;iron
CID 133112729
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate
CID 90373552

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate (CID 90373762) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate is CC(C)=CC(=O)NCC1CCC(C(=O)OC(C)OC(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is NZHTVFYVFAQDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-12(2)10-16(23)21-11-14-4-6-15(7-5-14)19(26)28-13(3)29-20(27)30-22-17(24)8-9-18(22)25/h10,13-15H,4-9,11H2,1-3H3,(H,21,23).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90373762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).