ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate

C17H28N2O4 — CID 42702673

IUPACethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H28N2O4/c1-3-7-15(20)19-11-6-9-14(19)16(21)18-10-5-8-13(12-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3
InChIKeyVWJVKYDKOJHJSY-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.58
Rot. Bonds5

About ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate

ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate (PubChem CID 42702673) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate
PubChem CID42702673
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nameethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H28N2O4/c1-3-7-15(20)19-11-6-9-14(19)16(21)18-10-5-8-13(12-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3
InChIKeyVWJVKYDKOJHJSY-UHFFFAOYSA-N
XLogP1.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate (CID 42702673) is ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate is CCCC(=O)N1CCCC1C(=O)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is VWJVKYDKOJHJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-3-7-15(20)19-11-6-9-14(19)16(21)18-10-5-8-13(12-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate?
ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-butanoylpyrrolidine-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42702673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).