methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate

C10H17NO2 — CID 117268250

IUPACmethyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCN(C)C1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13-3)9-4-5-11(2)7-9/h9H,1,4-7H2,2-3H3
InChIKeyFBDTXGWTQCIBBO-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.06
Rot. Bonds3

About methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate

methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate (PubChem CID 117268250) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
PubChem CID117268250
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCN(C)C1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13-3)9-4-5-11(2)7-9/h9H,1,4-7H2,2-3H3
InChIKeyFBDTXGWTQCIBBO-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 3-(1-methylpyrrolidin-3-yl)but-3-enoate?
The IUPAC name of methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate (CID 117268250) is methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate.
What is the SMILES notation for methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate?
The canonical SMILES for methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate is C=C(CC(=O)OC)C1CCN(C)C1.
What is the InChIKey of methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate?
The InChIKey is FBDTXGWTQCIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(6-10(12)13-3)9-4-5-11(2)7-9/h9H,1,4-7H2,2-3H3.
What are the key properties of methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate?
methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate 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 3-(1-methylpyrrolidin-3-yl)but-3-enoate is sourced from PubChem (CID 117268250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).