methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate

C10H17NO2 — CID 144722925

IUPACmethyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC(C)C1
InChIInChI=1S/C10H17NO2/c1-9-5-7-11(8-9)6-3-4-10(12)13-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyIDFVPWMKPMAZJH-ONEGZZNKSA-N
MW183.25 g/mol
LogP1.06
Rot. Bonds3

About methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate

methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate (PubChem CID 144722925) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
PubChem CID144722925
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC(C)C1
InChIInChI=1S/C10H17NO2/c1-9-5-7-11(8-9)6-3-4-10(12)13-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyIDFVPWMKPMAZJH-ONEGZZNKSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate (CID 144722925) is methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate is COC(=O)/C=C/CN1CCC(C)C1.
What is the InChIKey of methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is IDFVPWMKPMAZJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9-5-7-11(8-9)6-3-4-10(12)13-2/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-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 (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 144722925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).