tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate

C14H21NO3 — CID 123212803

IUPACtert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#CCCC=O
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-7-9-12(15)8-5-4-6-11-16/h11-12H,4,6-7,9-10H2,1-3H3
InChIKeyQTGSMECREXJNHO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 123212803) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID123212803
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#CCCC=O
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-7-9-12(15)8-5-4-6-11-16/h11-12H,4,6-7,9-10H2,1-3H3
InChIKeyQTGSMECREXJNHO-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 15186147
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
CID 10860621
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate (CID 123212803) is tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C#CCCC=O.
What is the InChIKey of tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is QTGSMECREXJNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-7-9-12(15)8-5-4-6-11-16/h11-12H,4,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123212803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).