1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone

C13H21NO — CID 58605517

IUPAC1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C13H21NO/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13/h5-6,12H,1-2,7-10H2,3-4H3/t12-/m0/s1
InChIKeyLPHOJXZJTXADCN-LBPRGKRZSA-N
MW207.32 g/mol
LogP2.42
Rot. Bonds5

About 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone

1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone (PubChem CID 58605517) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
PubChem CID58605517
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C13H21NO/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13/h5-6,12H,1-2,7-10H2,3-4H3/t12-/m0/s1
InChIKeyLPHOJXZJTXADCN-LBPRGKRZSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(2-pent-4-enoylpyrrolidinyl)pentane-1,2-dione
CID 22257788
1-(1-Tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341336
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 58605319
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
1-(1-Methyl-3-prop-2-enylpyrrolidin-2-yl)ethanone
CID 58850045
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908543
1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone
CID 59895176
1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 59911038
1-[(2R,4R,5S)-5-ethenyl-1,4-dimethylpyrrolidin-2-yl]ethanone
CID 59911310
1-[(2R,4R,5S)-5-ethenyl-1-ethyl-4-methylpyrrolidin-2-yl]ethanone
CID 60089368
1-[(2R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 60089394

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone (CID 58605517) is 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone is C=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1.
What is the InChIKey of 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
The InChIKey is LPHOJXZJTXADCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-7-13(8-6-2)9-12(11(3)15)14(4)10-13/h5-6,12H,1-2,7-10H2,3-4H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.42, 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-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58605517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).