tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate

C17H27NO5 — CID 59333690

IUPACtert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)CCC2CCCO2)C1
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-9-8-15(20)13(11-18)14(19)7-6-12-5-4-10-22-12/h12-13H,4-11H2,1-3H3
InChIKeyMXPNXNRYJRUFNL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate

tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate (PubChem CID 59333690) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate
PubChem CID59333690
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)CCC2CCCO2)C1
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-9-8-15(20)13(11-18)14(19)7-6-12-5-4-10-22-12/h12-13H,4-11H2,1-3H3
InChIKeyMXPNXNRYJRUFNL-UHFFFAOYSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate (CID 59333690) is tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)CCC2CCCO2)C1.
What is the InChIKey of tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate?
The InChIKey is MXPNXNRYJRUFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-9-8-15(20)13(11-18)14(19)7-6-12-5-4-10-22-12/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate?
tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-[3-(oxolan-2-yl)propanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59333690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).