(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate

C18H24N2O8 — CID 90373404

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)NCC1CCC(C(=O)OCOC(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C18H24N2O8/c1-11(2)16(23)19-9-12-3-5-13(6-4-12)17(24)26-10-27-18(25)28-20-14(21)7-8-15(20)22/h12-13H,1,3-10H2,2H3,(H,19,23)
InChIKeyHUIICQKOAQIGRI-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.20
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 90373404) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
PubChem CID90373404
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)NCC1CCC(C(=O)OCOC(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C18H24N2O8/c1-11(2)16(23)19-9-12-3-5-13(6-4-12)17(24)26-10-27-18(25)28-20-14(21)7-8-15(20)22/h12-13H,1,3-10H2,2H3,(H,19,23)
InChIKeyHUIICQKOAQIGRI-UHFFFAOYSA-N
XLogP1.20
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.20
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'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(3-methylbut-2-enoylamino)methyl]cyclohexane-1-carboxylate
CID 90373762
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
cyclohexylmethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 87384668
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373535
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
cyclopentane;(2,5-dioxopyrrolidin-1-yl) cyclopentanecarboxylate;iron
CID 133112729
(2,5-dioxopyrrolidin-1-yl) 3-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]ethoxy]propanoate
CID 170195190

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate (CID 90373404) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate is C=C(C)C(=O)NCC1CCC(C(=O)OCOC(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is HUIICQKOAQIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8/c1-11(2)16(23)19-9-12-3-5-13(6-4-12)17(24)26-10-27-18(25)28-20-14(21)7-8-15(20)22/h12-13H,1,3-10H2,2H3,(H,19,23).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).