butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate

C17H29N3O4 — CID 108568618

IUPACbutyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C17H29N3O4/c1-4-5-10-24-17(23)19-8-6-18(7-9-19)16(22)14-11-15(21)20(12-14)13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyMUAJCPNQBAAVRU-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.32
Rot. Bonds5

About butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate

butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 108568618) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
PubChem CID108568618
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Namebutyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C17H29N3O4/c1-4-5-10-24-17(23)19-8-6-18(7-9-19)16(22)14-11-15(21)20(12-14)13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyMUAJCPNQBAAVRU-UHFFFAOYSA-N
XLogP1.32
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate (CID 108568618) is butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1.
What is the InChIKey of butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is MUAJCPNQBAAVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-4-5-10-24-17(23)19-8-6-18(7-9-19)16(22)14-11-15(21)20(12-14)13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate?
butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 108568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).