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

C13H16F2N2O2 — CID 107321157

IUPAC3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H16F2N2O2/c14-11(15)10-3-1-2-9(6-10)7-17-5-4-13(16,8-17)12(18)19/h1-3,6,11H,4-5,7-8,16H2,(H,18,19)
InChIKeyRDGMAYOMDTVUSH-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.61
Rot. Bonds4

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

3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321157) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321157
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H16F2N2O2/c14-11(15)10-3-1-2-9(6-10)7-17-5-4-13(16,8-17)12(18)19/h1-3,6,11H,4-5,7-8,16H2,(H,18,19)
InChIKeyRDGMAYOMDTVUSH-UHFFFAOYSA-N
XLogP1.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164636493
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 115529620
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 107321157) is 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)C1.
What is the InChIKey of 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RDGMAYOMDTVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-11(15)10-3-1-2-9(6-10)7-17-5-4-13(16,8-17)12(18)19/h1-3,6,11H,4-5,7-8,16H2,(H,18,19).
What are the key properties of 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).