tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate

C14H23NO5 — CID 138594071

IUPACtert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate
SMILESCC(=O)CC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO5/c1-10(16)9-12(17)19-11-5-7-15(8-6-11)13(18)20-14(2,3)4/h11H,5-9H2,1-4H3
InChIKeySHGMGWLCQUVLHN-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.91
Rot. Bonds3

About tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate

tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate (PubChem CID 138594071) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate
PubChem CID138594071
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate
SMILESCC(=O)CC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO5/c1-10(16)9-12(17)19-11-5-7-15(8-6-11)13(18)20-14(2,3)4/h11H,5-9H2,1-4H3
InChIKeySHGMGWLCQUVLHN-UHFFFAOYSA-N
XLogP1.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.91
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-(3-oxobutanoyloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate (CID 138594071) is tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate is CC(=O)CC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate?
The InChIKey is SHGMGWLCQUVLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-10(16)9-12(17)19-11-5-7-15(8-6-11)13(18)20-14(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate?
tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-oxobutanoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 138594071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).