3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid

C10H18N2O2 — CID 79896963

IUPAC3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid
SMILESCN(C)CC1CCCN1C=CC(=O)O
InChIInChI=1S/C10H18N2O2/c1-11(2)8-9-4-3-6-12(9)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeySHYPJEGTTKIJJQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.61
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid

3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid (PubChem CID 79896963) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid
PubChem CID79896963
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid
SMILESCN(C)CC1CCCN1C=CC(=O)O
InChIInChI=1S/C10H18N2O2/c1-11(2)8-9-4-3-6-12(9)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeySHYPJEGTTKIJJQ-UHFFFAOYSA-N
XLogP0.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
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 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid (CID 79896963) is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid is CN(C)CC1CCCN1C=CC(=O)O.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid?
The InChIKey is SHYPJEGTTKIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11(2)8-9-4-3-6-12(9)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid?
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 79896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).