3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C13H19F2NO4 — CID 58293279

IUPAC3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-5-13(14,15)12(9(17)18)6-7-16(8-12)10(19)20-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,17,18)
InChIKeyLXWOTQPRJHDZSM-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.52
Rot. Bonds3

About 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 58293279) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID58293279
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-5-13(14,15)12(9(17)18)6-7-16(8-12)10(19)20-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,17,18)
InChIKeyLXWOTQPRJHDZSM-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 58293279) is 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is C=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LXWOTQPRJHDZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-5-13(14,15)12(9(17)18)6-7-16(8-12)10(19)20-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,17,18).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58293279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).