methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate

C10H17NO2 — CID 117268360

IUPACmethyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCNC1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13-2)5-9-3-4-11-7-9/h9,11H,1,3-7H2,2H3
InChIKeyVBOUYYRTMWPZOA-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.11
Rot. Bonds4

About methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate

methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate (PubChem CID 117268360) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate
PubChem CID117268360
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCNC1
InChIInChI=1S/C10H17NO2/c1-8(6-10(12)13-2)5-9-3-4-11-7-9/h9,11H,1,3-7H2,2H3
InChIKeyVBOUYYRTMWPZOA-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
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-(pyrrolidin-3-ylmethyl)but-3-enoate?
The IUPAC name of methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate (CID 117268360) is methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate?
The canonical SMILES for methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate is C=C(CC(=O)OC)CC1CCNC1.
What is the InChIKey of methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate?
The InChIKey is VBOUYYRTMWPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(6-10(12)13-2)5-9-3-4-11-7-9/h9,11H,1,3-7H2,2H3.
What are the key properties of methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate?
methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate is sourced from PubChem (CID 117268360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).