tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

C19H32N2O3 — CID 155345146

IUPACtert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESC=C1CCN(C2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)C1=O
InChIInChI=1S/C19H32N2O3/c1-13-8-10-20(16(13)22)14-9-11-21(15(12-14)18(2,3)4)17(23)24-19(5,6)7/h14-15H,1,8-12H2,2-7H3
InChIKeyPSDCQDTXRJTESM-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 155345146) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID155345146
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESC=C1CCN(C2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)C1=O
InChIInChI=1S/C19H32N2O3/c1-13-8-10-20(16(13)22)14-9-11-21(15(12-14)18(2,3)4)17(23)24-19(5,6)7/h14-15H,1,8-12H2,2-7H3
InChIKeyPSDCQDTXRJTESM-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (CID 155345146) is tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is C=C1CCN(C2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)C1=O.
What is the InChIKey of tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is PSDCQDTXRJTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13-8-10-20(16(13)22)14-9-11-21(15(12-14)18(2,3)4)17(23)24-19(5,6)7/h14-15H,1,8-12H2,2-7H3.
What are the key properties of tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155345146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).