methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

C11H19NO2 — CID 167424359

IUPACmethyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC=C(C)C
InChIInChI=1S/C11H19NO2/c1-9(2)6-8-12-7-4-5-10(12)11(13)14-3/h6,10H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeyYJJUJRGJLAFPPX-JTQLQIEISA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds3

About methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (PubChem CID 167424359) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
PubChem CID167424359
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC=C(C)C
InChIInChI=1S/C11H19NO2/c1-9(2)6-8-12-7-4-5-10(12)11(13)14-3/h6,10H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeyYJJUJRGJLAFPPX-JTQLQIEISA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (CID 167424359) is methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CC=C(C)C.
What is the InChIKey of methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?
The InChIKey is YJJUJRGJLAFPPX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)6-8-12-7-4-5-10(12)11(13)14-3/h6,10H,4-5,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 167424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).