tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one

C12H22N2O3 — CID 174594838

IUPACtert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one
SMILESCC(C)(C)OC=O.CN(C)C=C1CNCC1=O
InChIInChI=1S/C7H12N2O.C5H10O2/c1-9(2)5-6-3-8-4-7(6)10;1-5(2,3)7-4-6/h5,8H,3-4H2,1-2H3;4H,1-3H3
InChIKeyMHJYQUOULQQPSN-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds2

About tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one

tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one (PubChem CID 174594838) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one.

Molecular Properties

Compound Nametert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one
PubChem CID174594838
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one
SMILESCC(C)(C)OC=O.CN(C)C=C1CNCC1=O
InChIInChI=1S/C7H12N2O.C5H10O2/c1-9(2)5-6-3-8-4-7(6)10;1-5(2,3)7-4-6/h5,8H,3-4H2,1-2H3;4H,1-3H3
InChIKeyMHJYQUOULQQPSN-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 formate;4-(dimethylaminomethylidene)pyrrolidin-3-one?
The IUPAC name of tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one (CID 174594838) is tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one.
What is the SMILES notation for tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one?
The canonical SMILES for tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one is CC(C)(C)OC=O.CN(C)C=C1CNCC1=O.
What is the InChIKey of tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one?
The InChIKey is MHJYQUOULQQPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C5H10O2/c1-9(2)5-6-3-8-4-7(6)10;1-5(2,3)7-4-6/h5,8H,3-4H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one?
tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one has a molecular weight of 242.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one is sourced from PubChem (CID 174594838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).