methyl 1-but-2-enylpyrrolidine-3-carboxylate

C10H17NO2 — CID 112730748

IUPACmethyl 1-but-2-enylpyrrolidine-3-carboxylate
SMILESCC=CCN1CCC(C(=O)OC)C1
InChIInChI=1S/C10H17NO2/c1-3-4-6-11-7-5-9(8-11)10(12)13-2/h3-4,9H,5-8H2,1-2H3
InChIKeyZULZOGPSWCSFFA-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.06
Rot. Bonds3

About methyl 1-but-2-enylpyrrolidine-3-carboxylate

methyl 1-but-2-enylpyrrolidine-3-carboxylate (PubChem CID 112730748) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 1-but-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-2-enylpyrrolidine-3-carboxylate
PubChem CID112730748
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 1-but-2-enylpyrrolidine-3-carboxylate
SMILESCC=CCN1CCC(C(=O)OC)C1
InChIInChI=1S/C10H17NO2/c1-3-4-6-11-7-5-9(8-11)10(12)13-2/h3-4,9H,5-8H2,1-2H3
InChIKeyZULZOGPSWCSFFA-UHFFFAOYSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.06
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 1-but-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-but-2-enylpyrrolidine-3-carboxylate (CID 112730748) is methyl 1-but-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-but-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-but-2-enylpyrrolidine-3-carboxylate is CC=CCN1CCC(C(=O)OC)C1.
What is the InChIKey of methyl 1-but-2-enylpyrrolidine-3-carboxylate?
The InChIKey is ZULZOGPSWCSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-4-6-11-7-5-9(8-11)10(12)13-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 1-but-2-enylpyrrolidine-3-carboxylate?
methyl 1-but-2-enylpyrrolidine-3-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 112730748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).