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

C12H23NO2 — CID 144722924

IUPACethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCC.COC(=O)/C=C/CN1CCC(C)C1
InChIInChI=1S/C10H17NO2.C2H6/c1-9-5-7-11(8-9)6-3-4-10(12)13-2;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3/b4-3+;
InChIKeyXFIQAPVOAXRYFW-BJILWQEISA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds3

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

ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate (PubChem CID 144722924) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
PubChem CID144722924
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCC.COC(=O)/C=C/CN1CCC(C)C1
InChIInChI=1S/C10H17NO2.C2H6/c1-9-5-7-11(8-9)6-3-4-10(12)13-2;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3/b4-3+;
InChIKeyXFIQAPVOAXRYFW-BJILWQEISA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
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 ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate (CID 144722924) is ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate is CC.COC(=O)/C=C/CN1CCC(C)C1.
What is the InChIKey of ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is XFIQAPVOAXRYFW-BJILWQEISA-N. The full InChI is InChI=1S/C10H17NO2.C2H6/c1-9-5-7-11(8-9)6-3-4-10(12)13-2;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3/b4-3+;.
What are the key properties of ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 144722924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).