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

C24H34N2O7 — CID 53341592

IUPACmethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
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;1-3(2)4(5)6/h5-9H,4,10-15H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyNWORTIOWUJLIHA-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.65
Rot. Bonds8

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

methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid (PubChem CID 53341592) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
PubChem CID53341592
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
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;1-3(2)4(5)6/h5-9H,4,10-15H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyNWORTIOWUJLIHA-UHFFFAOYSA-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 methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid?
The IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid (CID 53341592) is methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid?
The canonical SMILES for methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid 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 methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid?
The InChIKey is NWORTIOWUJLIHA-UHFFFAOYSA-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;1-3(2)4(5)6/h5-9H,4,10-15H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid?
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid 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 methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid is sourced from PubChem (CID 53341592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).