methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate

C10H17NO2 — CID 77074943

IUPACmethyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC1
InChIInChI=1S/C10H17NO2/c1-9(10(12)13-2)5-8-11-6-3-4-7-11/h5H,3-4,6-8H2,1-2H3
InChIKeyDBJCCVCLSLOMRO-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate

methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 77074943) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
PubChem CID77074943
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC1
InChIInChI=1S/C10H17NO2/c1-9(10(12)13-2)5-8-11-6-3-4-7-11/h5H,3-4,6-8H2,1-2H3
InChIKeyDBJCCVCLSLOMRO-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate (CID 77074943) is methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate is COC(=O)C(C)=CCN1CCCC1.
What is the InChIKey of methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is DBJCCVCLSLOMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9(10(12)13-2)5-8-11-6-3-4-7-11/h5H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate?
methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 77074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).