(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate

C16H22N2O5 — CID 89127653

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCC/C=C\C(=O)NC1CCCC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C16H22N2O5/c1-2-3-7-13(19)17-12-6-4-5-11(10-12)16(22)23-18-14(20)8-9-15(18)21/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,17,19)/b7-3-
InChIKeyMORQULXMCOBYKZ-CLTKARDFSA-N
MW322.36 g/mol
LogP1.23
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 89127653) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID89127653
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCC/C=C\C(=O)NC1CCCC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C16H22N2O5/c1-2-3-7-13(19)17-12-6-4-5-11(10-12)16(22)23-18-14(20)8-9-15(18)21/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,17,19)/b7-3-
InChIKeyMORQULXMCOBYKZ-CLTKARDFSA-N
XLogP1.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate (CID 89127653) is (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate is CC/C=C\C(=O)NC1CCCC(C(=O)ON2C(=O)CCC2=O)C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MORQULXMCOBYKZ-CLTKARDFSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-2-3-7-13(19)17-12-6-4-5-11(10-12)16(22)23-18-14(20)8-9-15(18)21/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,17,19)/b7-3-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-pent-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 89127653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).