1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C12H21NO2 — CID 155725293

IUPAC1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)CC1COC(C)C
InChIInChI=1S/C12H21NO2/c1-5-12(14)13-7-10(4)6-11(13)8-15-9(2)3/h5,9-11H,1,6-8H2,2-4H3
InChIKeyKGTAVXBIPVDVAR-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155725293) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155725293
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)CC1COC(C)C
InChIInChI=1S/C12H21NO2/c1-5-12(14)13-7-10(4)6-11(13)8-15-9(2)3/h5,9-11H,1,6-8H2,2-4H3
InChIKeyKGTAVXBIPVDVAR-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 155725293) is 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)CC1COC(C)C.
What is the InChIKey of 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KGTAVXBIPVDVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-12(14)13-7-10(4)6-11(13)8-15-9(2)3/h5,9-11H,1,6-8H2,2-4H3.
What are the key properties of 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).