2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine

C12H21NO — CID 163459687

IUPAC2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine
SMILESC=C[C@@H](C(=C)C)[C@@H](OC)C1CCCN1
InChIInChI=1S/C12H21NO/c1-5-10(9(2)3)12(14-4)11-7-6-8-13-11/h5,10-13H,1-2,6-8H2,3-4H3/t10-,11?,12+/m0/s1
InChIKeyBNMZNHZIWJGEBK-ASKATJPDSA-N
MW195.31 g/mol
LogP2.13
Rot. Bonds5

About 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine

2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine (PubChem CID 163459687) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine
PubChem CID163459687
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine
SMILESC=C[C@@H](C(=C)C)[C@@H](OC)C1CCCN1
InChIInChI=1S/C12H21NO/c1-5-10(9(2)3)12(14-4)11-7-6-8-13-11/h5,10-13H,1-2,6-8H2,3-4H3/t10-,11?,12+/m0/s1
InChIKeyBNMZNHZIWJGEBK-ASKATJPDSA-N
XLogP2.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methoxy-2-methylbut-3-enyl)pyrrolidine
CID 123194034
2-Methyl-1-pyrrolidin-2-ylbut-3-en-1-ol
CID 123387367
(4R,5R)-7-ethyl-5-methoxy-N-methylnon-8-en-4-amine
CID 126687218
2-(1,4-Dimethoxy-2-methylpent-4-enyl)pyrrolidine
CID 134421874
(2S)-2-[(1R,2S)-1-methoxy-2-methylbut-3-enyl]pyrrolidine
CID 141373569
1-[(2S)-4-ethenylpyrrolidin-2-yl]propan-1-ol
CID 144046776
(7S)-7-ethenyl-5-[(1R)-1-methoxyethyl]-4-azaspiro[2.4]heptane
CID 163655261
2-(3,3-dimethyl-2H-furan-2-yl)pyrrolidine
CID 167496658
(4S)-4-ethenyl-2-(methoxymethyl)pyrrolidine
CID 169577866
1-(3-methyloxolan-2-yl)-N-propylhex-5-en-1-amine
CID 104986834
N-methyl-1-(3-methyloxolan-2-yl)hex-5-en-1-amine
CID 104986835
N-ethyl-1-(3-methyloxolan-2-yl)hex-5-en-1-amine
CID 104986910

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?
The IUPAC name of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine (CID 163459687) is 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine.
What is the SMILES notation for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?
The canonical SMILES for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine is C=C[C@@H](C(=C)C)[C@@H](OC)C1CCCN1.
What is the InChIKey of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?
The InChIKey is BNMZNHZIWJGEBK-ASKATJPDSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-10(9(2)3)12(14-4)11-7-6-8-13-11/h5,10-13H,1-2,6-8H2,3-4H3/t10-,11?,12+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine?
2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-ethenyl-1-methoxy-3-methylbut-3-enyl]pyrrolidine is sourced from PubChem (CID 163459687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).