(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid

C16H20N2O7 — CID 56650174

IUPAC(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H20N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-
InChIKeyYKGCQELYPYFUJD-YVMONPNESA-N
MW352.34 g/mol
LogP0.16
Rot. Bonds6

About (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid

(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 56650174) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
PubChem CID56650174
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H20N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-
InChIKeyYKGCQELYPYFUJD-YVMONPNESA-N
XLogP0.16
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

Succinimidyl 4-(N-maleimidomethyl)cyclohexanecarboxylate
CID 125175
N-Succinimidyl 6-[[4-(N-Maleimidomethyl)cyclohexyl]carboxamido]hexanoate
CID 3564731
N-[4-(-Carboxycyclohexylmethyl)]maleamidic Acid
CID 24786937
Cyclohexanecarboxylic acid, 4-[[[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]amino]methyl]-, trans-
CID 2055304
4-[(3-Carboxyprop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 6612336
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 20089730
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
CID 21195141
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;pyrrolidine-2,5-dione
CID 21664220
Sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58165834
(2,5-Dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 58592351
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;1-hydroxypyrrolidine-2,5-dione
CID 69107564
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 87440212

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid (CID 56650174) is (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The InChIKey is YKGCQELYPYFUJD-YVMONPNESA-N. The full InChI is InChI=1S/C16H20N2O7/c19-12(5-8-15(22)23)17-9-10-1-3-11(4-2-10)16(24)25-18-13(20)6-7-14(18)21/h5,8,10-11H,1-4,6-7,9H2,(H,17,19)(H,22,23)/b8-5-.
What are the key properties of (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid?
(Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 352.34 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56650174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).