methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

C12H21NO3 — CID 77074016

IUPACmethyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOCC1CCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C12H21NO3/c1-10(12(14)16-3)4-6-13-7-5-11(8-13)9-15-2/h4,11H,5-9H2,1-3H3
InChIKeyOTNWYHUZHMOWKH-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.07
Rot. Bonds5

About methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77074016) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
PubChem CID77074016
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOCC1CCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C12H21NO3/c1-10(12(14)16-3)4-6-13-7-5-11(8-13)9-15-2/h4,11H,5-9H2,1-3H3
InChIKeyOTNWYHUZHMOWKH-UHFFFAOYSA-N
XLogP1.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (CID 77074016) is methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is COCC1CCN(CC=C(C)C(=O)OC)C1.
What is the InChIKey of methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is OTNWYHUZHMOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(12(14)16-3)4-6-13-7-5-11(8-13)9-15-2/h4,11H,5-9H2,1-3H3.
What are the key properties of methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77074016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).