methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate

C12H21NO2 — CID 117268364

IUPACmethyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCN(CC)C1
InChIInChI=1S/C12H21NO2/c1-4-13-6-5-11(9-13)7-10(2)8-12(14)15-3/h11H,2,4-9H2,1,3H3
InChIKeyXJCRUWZHFAYGNB-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds5

About methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate

methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate (PubChem CID 117268364) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate
PubChem CID117268364
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCN(CC)C1
InChIInChI=1S/C12H21NO2/c1-4-13-6-5-11(9-13)7-10(2)8-12(14)15-3/h11H,2,4-9H2,1,3H3
InChIKeyXJCRUWZHFAYGNB-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione
CID 167096191
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione
CID 167096197
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-10,26-dione
CID 167096239
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione
CID 167096274
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione
CID 167096276
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione
CID 167096332
5-Buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione
CID 167096380
3-Pentyloctyl 10-[3-(1-methylpyrrolidin-3-yl)but-3-enyl]nonadecanoate
CID 167104424
Methyl 4-(1-methylpyrrolidin-3-yl)butanoate
CID 116927510
Methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
CID 117268250
Methyl 3-(1-ethylpyrrolidin-3-yl)but-3-enoate
CID 117268253
Methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate
CID 117268254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate?
The IUPAC name of methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate (CID 117268364) is methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate?
The canonical SMILES for methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate is C=C(CC(=O)OC)CC1CCN(CC)C1.
What is the InChIKey of methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate?
The InChIKey is XJCRUWZHFAYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-13-6-5-11(9-13)7-10(2)8-12(14)15-3/h11H,2,4-9H2,1,3H3.
What are the key properties of methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate?
methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylpyrrolidin-3-yl)methyl]but-3-enoate is sourced from PubChem (CID 117268364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).