(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C24H34N2O7 — CID 53341552

IUPAC(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESC/C=C/C(=O)O.CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
InChIInChI=1S/C20H28N2O5.C4H6O2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-3-4(5)6/h5-9H,4,10-15H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyKRBYZZWJIMIZPP-ZPYUXNTASA-N
MW462.54 g/mol
LogP2.65
Rot. Bonds8

About (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 53341552) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID53341552
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESC/C=C/C(=O)O.CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
InChIInChI=1S/C20H28N2O5.C4H6O2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-3-4(5)6/h5-9H,4,10-15H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyKRBYZZWJIMIZPP-ZPYUXNTASA-N
XLogP2.65
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 53341552) is (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is C/C=C/C(=O)O.CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.
What is the InChIKey of (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is KRBYZZWJIMIZPP-ZPYUXNTASA-N. The full InChI is InChI=1S/C20H28N2O5.C4H6O2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-3-4(5)6/h5-9H,4,10-15H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 462.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 53341552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).