2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one

C8H13NO — CID 165464726

IUPAC2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)[C@@H]1CCNC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h7,9H,1,3-5H2,2H3/t7-/m1/s1
InChIKeyCSQJXICIIFKHIO-SSDOTTSWSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds2

About 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one

2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one (PubChem CID 165464726) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
PubChem CID165464726
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)[C@@H]1CCNC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h7,9H,1,3-5H2,2H3/t7-/m1/s1
InChIKeyCSQJXICIIFKHIO-SSDOTTSWSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(3S)-pyrrolidin-3-yl]but-3-en-1-one
CID 165462735
3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
CID 116568395
methyl 2-oxo-2-pyrrolidin-3-ylacetate
CID 69176388
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
CID 163562388
N-acetylpyrrolidine-3-carboxamide
CID 69120322
3-methylidene-1-pyrrolidin-3-ylpentan-1-one
CID 116568451
methyl pyrrolidine-3-carboxylate
CID 4114360
1-piperidin-4-ylethanone
CID 2723764
3-[(E)-but-2-en-2-yl]pyrrolidine
CID 122236928
2-hydroxy-1-pyrrolidin-3-ylpropan-1-one
CID 91245652
N-(2-methylprop-2-enoyl)piperidine-3-carboxamide
CID 176884456
1-pyrrolidin-3-ylbut-2-en-1-one
CID 168664788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one (CID 165464726) is 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one is C=C(C)C(=O)[C@@H]1CCNC1.
What is the InChIKey of 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one?
The InChIKey is CSQJXICIIFKHIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h7,9H,1,3-5H2,2H3/t7-/m1/s1.
What are the key properties of 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one?
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 165464726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).