methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C24H36N2O5 — CID 14873763

IUPACmethyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C24H36N2O5/c1-6-20(27)26(19-10-8-7-9-11-19)24(22(29)30-5)13-16-25(17-14-24)15-12-21(28)31-18-23(2,3)4/h7-11H,6,12-18H2,1-5H3
InChIKeyMYPFKLFJEKBBHF-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.42
Rot. Bonds8

About methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14873763) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14873763
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Namemethyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C24H36N2O5/c1-6-20(27)26(19-10-8-7-9-11-19)24(22(29)30-5)13-16-25(17-14-24)15-12-21(28)31-18-23(2,3)4/h7-11H,6,12-18H2,1-5H3
InChIKeyMYPFKLFJEKBBHF-UHFFFAOYSA-N
XLogP3.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14873763) is methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OCC(C)(C)C)CC1.
What is the InChIKey of methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is MYPFKLFJEKBBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-6-20(27)26(19-10-8-7-9-11-19)24(22(29)30-5)13-16-25(17-14-24)15-12-21(28)31-18-23(2,3)4/h7-11H,6,12-18H2,1-5H3.
What are the key properties of methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14873763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).