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

C13H19F2NO4 — CID 69097894

IUPAC2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(=O)O
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-8-4-6-13(16,10(17)18)7-5-9(14)15/h5H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyDELBQCWGMPJYAL-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.01
Rot. Bonds3

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

2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69097894) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID69097894
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(=O)O
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-8-4-6-13(16,10(17)18)7-5-9(14)15/h5H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyDELBQCWGMPJYAL-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102086979
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 129096346
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
1-O-tert-butyl 2-O-methyl (2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 102086980
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 69097894) is 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(=O)O.
What is the InChIKey of 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DELBQCWGMPJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-8-4-6-13(16,10(17)18)7-5-9(14)15/h5H,4,6-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69097894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).