2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid

C9H13NO3 — CID 54487758

IUPAC2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-6(9(12)13)3-7-4-8(11)10(2)5-7/h7H,1,3-5H2,2H3,(H,12,13)
InChIKeyXTNUGMVARMQLEY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds3

About 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid

2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid (PubChem CID 54487758) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid
PubChem CID54487758
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-6(9(12)13)3-7-4-8(11)10(2)5-7/h7H,1,3-5H2,2H3,(H,12,13)
InChIKeyXTNUGMVARMQLEY-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
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-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid (CID 54487758) is 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid is C=C(CC1CC(=O)N(C)C1)C(=O)O.
What is the InChIKey of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid?
The InChIKey is XTNUGMVARMQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(9(12)13)3-7-4-8(11)10(2)5-7/h7H,1,3-5H2,2H3,(H,12,13).
What are the key properties of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid?
2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 54487758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).