prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

C11H18NO3+ — CID 18534727

IUPACprop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1(CO)CC/C(=C\C)C1
InChIInChI=1S/C11H18NO3/c1-3-7-15-11(14)12(9-13)6-5-10(4-2)8-12/h3-4,13H,1,5-9H2,2H3/q+1/b10-4+
InChIKeyMFTACLKYEWZXOT-ONNFQVAWSA-N
MW212.27 g/mol
LogP1.43
Rot. Bonds3

About prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 18534727) has the molecular formula C11H18NO3+ and a molecular weight of 212.27 g/mol. Its IUPAC name is prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID18534727
Molecular FormulaC11H18NO3+
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Nameprop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1(CO)CC/C(=C\C)C1
InChIInChI=1S/C11H18NO3/c1-3-7-15-11(14)12(9-13)6-5-10(4-2)8-12/h3-4,13H,1,5-9H2,2H3/q+1/b10-4+
InChIKeyMFTACLKYEWZXOT-ONNFQVAWSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 18534727) is prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is C=CCOC(=O)[N+]1(CO)CC/C(=C\C)C1.
What is the InChIKey of prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is MFTACLKYEWZXOT-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H18NO3/c1-3-7-15-11(14)12(9-13)6-5-10(4-2)8-12/h3-4,13H,1,5-9H2,2H3/q+1/b10-4+.
What are the key properties of prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3E)-3-ethylidene-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 18534727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).