2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid

C9H15NO2 — CID 117266935

IUPAC2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1CCCN1C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)6-8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyOUUMQHKDMLKNTF-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.11
Rot. Bonds3

About 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid

2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid (PubChem CID 117266935) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid
PubChem CID117266935
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1CCCN1C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)6-8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyOUUMQHKDMLKNTF-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid (CID 117266935) is 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid is C=C(CC1CCCN1C)C(=O)O.
What is the InChIKey of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid?
The InChIKey is OUUMQHKDMLKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12)6-8-4-3-5-10(8)2/h8H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid?
2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 117266935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).