1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate

C9H15NO2 — CID 19900213

IUPAC1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate
SMILESC=CC[N+]1(C)CCC(C(=O)[O-])C1
InChIInChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3
InChIKeyRZNNCHVVXRNXRL-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.61
Rot. Bonds3

About 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate

1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate (PubChem CID 19900213) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate
PubChem CID19900213
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate
SMILESC=CC[N+]1(C)CCC(C(=O)[O-])C1
InChIInChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3
InChIKeyRZNNCHVVXRNXRL-UHFFFAOYSA-N
XLogP-0.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate?
The IUPAC name of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate (CID 19900213) is 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate is C=CC[N+]1(C)CCC(C(=O)[O-])C1.
What is the InChIKey of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate?
The InChIKey is RZNNCHVVXRNXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-10(2)6-4-8(7-10)9(11)12/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate?
1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enylpyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 19900213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).