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

C16H22N2O7 — CID 146387569

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(/C=C\C(O)O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H22N2O7/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/h5,8,10-11,15,22-23H,1-4,6-7,9H2,(H,17,19)/b8-5-
InChIKeyBFYOEMWGVPRREC-YVMONPNESA-N
MW354.36 g/mol
LogP-0.62
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 146387569) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID146387569
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(/C=C\C(O)O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H22N2O7/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/h5,8,10-11,15,22-23H,1-4,6-7,9H2,(H,17,19)/b8-5-
InChIKeyBFYOEMWGVPRREC-YVMONPNESA-N
XLogP-0.62
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-(((4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)cyclohexyl)methyl)amino)-4-oxobut-2-enoic acid
CID 56650174
(2,5-dioxopyrrolidin-1-yl) 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 88918448
4-[[[4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 134396496
(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 146387571
(2,5-dioxopyrrolidin-1-yl) 6-[[4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 153547022
(2-Hydroxy-5-oxopyrrolidin-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 155321970
(Z)-4-[[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylcyclohexyl]methylamino]-4-oxobut-2-enoic acid
CID 156509787
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexyl]acetate
CID 163473175
(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 169691486
(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 56650173

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (CID 146387569) is (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is O=C(/C=C\C(O)O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is BFYOEMWGVPRREC-YVMONPNESA-N. The full InChI is InChI=1S/C16H22N2O7/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/h5,8,10-11,15,22-23H,1-4,6-7,9H2,(H,17,19)/b8-5-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146387569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).