tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one

C13H25NO3 — CID 162750242

IUPACtert-butyl formate;1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)(C)OC=O.CCCC(=O)N1CCCC1
InChIInChI=1S/C8H15NO.C5H10O2/c1-2-5-8(10)9-6-3-4-7-9;1-5(2,3)7-4-6/h2-7H2,1H3;4H,1-3H3
InChIKeyQBJKWWDOHMWDPG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one

tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one (PubChem CID 162750242) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Nametert-butyl formate;1-pyrrolidin-1-ylbutan-1-one
PubChem CID162750242
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl formate;1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)(C)OC=O.CCCC(=O)N1CCCC1
InChIInChI=1S/C8H15NO.C5H10O2/c1-2-5-8(10)9-6-3-4-7-9;1-5(2,3)7-4-6/h2-7H2,1H3;4H,1-3H3
InChIKeyQBJKWWDOHMWDPG-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester
CID 379000
1-[(2-Methylpropan-2-yl)oxymethyl]pyrrolidin-2-one
CID 14972816
(2-Oxopyrrolidin-1-yl)methyl formate
CID 21221161
Tert-butyl 1-acetylpyrrolidin-1-ium-1-carboxylate
CID 53683477
1-(2-Oxopyrrolidin-1-yl)ethyl formate
CID 54526929
[1-(3-Methylbutanoyl)pyrrolidin-2-yl] formate
CID 58134026
Tert-butyl methyl(4-oxo-4-pyrrolidin-1-ylbutyl)carbamate
CID 58354672
2-Methylbutan-2-yl 2-oxopyrrolidine-1-carboxylate
CID 58571761
Methyl propanoate;1-methylpyrrolidin-2-one
CID 70398186
Tert-butyl 2-oxopyrrolidine-1-carboxylate-3,3,4,4,5,5-d6
CID 87105760
Tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate
CID 90990171
1-(2-Oxopyrrolidin-1-yl)propyl formate
CID 91807872

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one (CID 162750242) is tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one is CC(C)(C)OC=O.CCCC(=O)N1CCCC1.
What is the InChIKey of tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is QBJKWWDOHMWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C5H10O2/c1-2-5-8(10)9-6-3-4-7-9;1-5(2,3)7-4-6/h2-7H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one?
tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 243.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 162750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).