tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate

C19H32N2O3 — CID 86749014

IUPACtert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate
SMILESCC(=CCCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCNC1=O
InChIInChI=1S/C19H32N2O3/c1-14(16-8-11-20-17(16)22)6-5-7-15-9-12-21(13-10-15)18(23)24-19(2,3)4/h6,15-16H,5,7-13H2,1-4H3,(H,20,22)
InChIKeyBQHHNXZUTUZXLZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate (PubChem CID 86749014) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate
PubChem CID86749014
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate
SMILESCC(=CCCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCNC1=O
InChIInChI=1S/C19H32N2O3/c1-14(16-8-11-20-17(16)22)6-5-7-15-9-12-21(13-10-15)18(23)24-19(2,3)4/h6,15-16H,5,7-13H2,1-4H3,(H,20,22)
InChIKeyBQHHNXZUTUZXLZ-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate (CID 86749014) is tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate is CC(=CCCC1CCN(C(=O)OC(C)(C)C)CC1)C1CCNC1=O.
What is the InChIKey of tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate?
The InChIKey is BQHHNXZUTUZXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-14(16-8-11-20-17(16)22)6-5-7-15-9-12-21(13-10-15)18(23)24-19(2,3)4/h6,15-16H,5,7-13H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-oxopyrrolidin-3-yl)pent-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 86749014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).