tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate

C16H23NO4 — CID 121435499

IUPACtert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC=CC2)C1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-8-13(18)12(10-17)14(19)11-6-4-5-7-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeyHOHFWAXQMRVLSS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate (PubChem CID 121435499) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate
PubChem CID121435499
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC=CC2)C1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-8-13(18)12(10-17)14(19)11-6-4-5-7-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeyHOHFWAXQMRVLSS-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate (CID 121435499) is tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC=CC2)C1.
What is the InChIKey of tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is HOHFWAXQMRVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-8-13(18)12(10-17)14(19)11-6-4-5-7-11/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 121435499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).