(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate

C19H18N2O7 — CID 87525845

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C=C(C#N)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C19H18N2O7/c1-19(2,3)27-18(25)26-14-6-4-12(5-7-14)10-13(11-20)17(24)28-21-15(22)8-9-16(21)23/h4-7,10H,8-9H2,1-3H3
InChIKeySAJIKDIELHWECB-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.51
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate (PubChem CID 87525845) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate
PubChem CID87525845
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C=C(C#N)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C19H18N2O7/c1-19(2,3)27-18(25)26-14-6-4-12(5-7-14)10-13(11-20)17(24)28-21-15(22)8-9-16(21)23/h4-7,10H,8-9H2,1-3H3
InChIKeySAJIKDIELHWECB-UHFFFAOYSA-N
XLogP2.51
TPSA123.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate (CID 87525845) is (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate is CC(C)(C)OC(=O)Oc1ccc(C=C(C#N)C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate?
The InChIKey is SAJIKDIELHWECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-19(2,3)27-18(25)26-14-6-4-12(5-7-14)10-13(11-20)17(24)28-21-15(22)8-9-16(21)23/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate has a molecular weight of 386.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-cyano-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 87525845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).