1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C13H14F2N2O3 — CID 122078756

IUPAC1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H14F2N2O3/c14-11(15)8-2-1-3-10(6-8)16-13(20)17-5-4-9(7-17)12(18)19/h1-3,6,9,11H,4-5,7H2,(H,16,20)(H,18,19)
InChIKeyPTFLPVCIZBNUCK-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.56
Rot. Bonds3

About 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122078756) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122078756
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H14F2N2O3/c14-11(15)8-2-1-3-10(6-8)16-13(20)17-5-4-9(7-17)12(18)19/h1-3,6,9,11H,4-5,7H2,(H,16,20)(H,18,19)
InChIKeyPTFLPVCIZBNUCK-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
1-N-[3-(1-hydroxyethyl)phenyl]piperidine-1,4-dicarboxamide
CID 61347794
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
1-[[4-(2,2-difluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086163

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122078756) is 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cccc(C(F)F)c2)C1.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PTFLPVCIZBNUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-11(15)8-2-1-3-10(6-8)16-13(20)17-5-4-9(7-17)12(18)19/h1-3,6,9,11H,4-5,7H2,(H,16,20)(H,18,19).
What are the key properties of 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).