(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate

C19H22N2O7 — CID 118656743

IUPAC(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)c(O)c1
InChIInChI=1S/C19H22N2O7/c1-19(2,3)27-18(26)20-11-12-4-5-13(14(22)10-12)6-9-17(25)28-21-15(23)7-8-16(21)24/h4-6,9-10,22H,7-8,11H2,1-3H3,(H,20,26)/b9-6+
InChIKeyXLLXVMSXTYWGDL-RMKNXTFCSA-N
MW390.39 g/mol
LogP2.04
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate (PubChem CID 118656743) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
PubChem CID118656743
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)c(O)c1
InChIInChI=1S/C19H22N2O7/c1-19(2,3)27-18(26)20-11-12-4-5-13(14(22)10-12)6-9-17(25)28-21-15(23)7-8-16(21)24/h4-6,9-10,22H,7-8,11H2,1-3H3,(H,20,26)/b9-6+
InChIKeyXLLXVMSXTYWGDL-RMKNXTFCSA-N
XLogP2.04
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate 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

tert-butyl N-[(2-methylindazol-5-yl)methyl]carbamate
CID 155896192
(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 146403824
methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146418020
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
CID 142092573
(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 140966749
(2,5-dioxopyrrolidin-1-yl) 2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 170201566
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate (CID 118656743) is (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)NCc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)c(O)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is XLLXVMSXTYWGDL-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-19(2,3)27-18(26)20-11-12-4-5-13(14(22)10-12)6-9-17(25)28-21-15(23)7-8-16(21)24/h4-6,9-10,22H,7-8,11H2,1-3H3,(H,20,26)/b9-6+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 390.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 118656743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).