1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone

C12H21NO — CID 118335571

IUPAC1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone
SMILESC=CCCC[C@@]1(C(C)=O)CCCN1C
InChIInChI=1S/C12H21NO/c1-4-5-6-8-12(11(2)14)9-7-10-13(12)3/h4H,1,5-10H2,2-3H3/t12-/m0/s1
InChIKeyAHOXCVLGPLTDMP-LBPRGKRZSA-N
MW195.31 g/mol
LogP2.40
Rot. Bonds5

About 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone

1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone (PubChem CID 118335571) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone
PubChem CID118335571
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone
SMILESC=CCCC[C@@]1(C(C)=O)CCCN1C
InChIInChI=1S/C12H21NO/c1-4-5-6-8-12(11(2)14)9-7-10-13(12)3/h4H,1,5-10H2,2-3H3/t12-/m0/s1
InChIKeyAHOXCVLGPLTDMP-LBPRGKRZSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone (CID 118335571) is 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone is C=CCCC[C@@]1(C(C)=O)CCCN1C.
What is the InChIKey of 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone?
The InChIKey is AHOXCVLGPLTDMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-8-12(11(2)14)9-7-10-13(12)3/h4H,1,5-10H2,2-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone?
1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methyl-2-pent-4-enylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 118335571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).