1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H23NO — CID 138538969

IUPAC1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)C[C@H]1CC(C)C
InChIInChI=1S/C13H23NO/c1-6-12(15)14-9-13(4,5)8-11(14)7-10(2)3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1
InChIKeyNFYIGOGIJMSVTQ-LLVKDONJSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds3

About 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138538969) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138538969
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)C[C@H]1CC(C)C
InChIInChI=1S/C13H23NO/c1-6-12(15)14-9-13(4,5)8-11(14)7-10(2)3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1
InChIKeyNFYIGOGIJMSVTQ-LLVKDONJSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 138538969) is 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(C)C[C@H]1CC(C)C.
What is the InChIKey of 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NFYIGOGIJMSVTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-12(15)14-9-13(4,5)8-11(14)7-10(2)3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138538969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).