(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane

C21H34N2O6 — CID 145310035

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane
SMILESCC.CC.CN(CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)/C=C\C=O
InChIInChI=1S/C17H22N2O6.2C2H6/c1-18(14(21)3-2-10-20)11-12-4-6-13(7-5-12)17(24)25-19-15(22)8-9-16(19)23;2*1-2/h2-3,10,12-13H,4-9,11H2,1H3;2*1-2H3/b3-2-;;
InChIKeyGWSVPMCMJACPHK-BGQPXYRPSA-N
MW410.51 g/mol
LogP2.67
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane

(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane (PubChem CID 145310035) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane
PubChem CID145310035
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane
SMILESCC.CC.CN(CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)/C=C\C=O
InChIInChI=1S/C17H22N2O6.2C2H6/c1-18(14(21)3-2-10-20)11-12-4-6-13(7-5-12)17(24)25-19-15(22)8-9-16(19)23;2*1-2/h2-3,10,12-13H,4-9,11H2,1H3;2*1-2H3/b3-2-;;
InChIKeyGWSVPMCMJACPHK-BGQPXYRPSA-N
XLogP2.67
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane (CID 145310035) is (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane is CC.CC.CN(CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane?
The InChIKey is GWSVPMCMJACPHK-BGQPXYRPSA-N. The full InChI is InChI=1S/C17H22N2O6.2C2H6/c1-18(14(21)3-2-10-20)11-12-4-6-13(7-5-12)17(24)25-19-15(22)8-9-16(19)23;2*1-2/h2-3,10,12-13H,4-9,11H2,1H3;2*1-2H3/b3-2-;;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane?
(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane has a molecular weight of 410.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane is sourced from PubChem (CID 145310035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).