1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid

C7H9F2NO3 — CID 103840976

IUPAC1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H9F2NO3/c8-5(9)6(11)10-2-1-4(3-10)7(12)13/h4-5H,1-3H2,(H,12,13)
InChIKeyCTWKMDUGDPLJLF-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.18
Rot. Bonds2

About 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid

1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 103840976) has the molecular formula C7H9F2NO3 and a molecular weight of 193.15 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID103840976
Molecular FormulaC7H9F2NO3
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Name1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C7H9F2NO3/c8-5(9)6(11)10-2-1-4(3-10)7(12)13/h4-5H,1-3H2,(H,12,13)
InChIKeyCTWKMDUGDPLJLF-UHFFFAOYSA-N
XLogP0.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

pyrrolidine-1,3-dicarboxylic acid
CID 22258620
1-(2,2,3,3-tetrafluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 103803979
1-[(3S)-3-aminopyrrolidin-1-yl]-2,2-difluoroethanone
CID 103514259
1-carbamoylpyrrolidine-3-carboxylic acid
CID 19959123
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
1-[2-amino-2-(4,4-difluorocyclohexyl)acetyl]pyrrolidine-3-carboxylic acid
CID 166305545
(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689535
(3R)-1-[(2R)-2-cycloheptyloxypropanoyl]pyrrolidine-3-carboxylic acid
CID 124689424
1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742109
1-[2-(cyclopentanecarbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355100
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 55151360
1-(3,3-dicyclopropylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 126782847

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid (CID 103840976) is 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CTWKMDUGDPLJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3/c8-5(9)6(11)10-2-1-4(3-10)7(12)13/h4-5H,1-3H2,(H,12,13).
What are the key properties of 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid?
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 193.15 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103840976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).