(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate

C20H25NO8 — CID 5384150

IUPAC(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1CCN(C(C)C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H21NO4.C4H4O4/c1-11(2)17-9-8-13(10-17)21-16(19)14-6-4-5-7-15(14)20-12(3)18;5-3(6)1-2-4(7)8/h4-7,11,13H,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFEXAKSNSCLUYAU-BTJKTKAUSA-N
MW407.42 g/mol
LogP1.96
Rot. Bonds6

About (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate

(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate (PubChem CID 5384150) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate
PubChem CID5384150
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1CCN(C(C)C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H21NO4.C4H4O4/c1-11(2)17-9-8-13(10-17)21-16(19)14-6-4-5-7-15(14)20-12(3)18;5-3(6)1-2-4(7)8/h4-7,11,13H,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFEXAKSNSCLUYAU-BTJKTKAUSA-N
XLogP1.96
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate?
The IUPAC name of (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate (CID 5384150) is (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1CCN(C(C)C)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate?
The InChIKey is FEXAKSNSCLUYAU-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H21NO4.C4H4O4/c1-11(2)17-9-8-13(10-17)21-16(19)14-6-4-5-7-15(14)20-12(3)18;5-3(6)1-2-4(7)8/h4-7,11,13H,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate?
(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate has a molecular weight of 407.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate is sourced from PubChem (CID 5384150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).