tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate

C17H29NO3 — CID 57042113

IUPACtert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyAAQGWQSMVMPWES-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 57042113) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
PubChem CID57042113
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyAAQGWQSMVMPWES-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate (CID 57042113) is tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate is CCCCCC(=O)C=CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is AAQGWQSMVMPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57042113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).