3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H17FN2O3 — CID 107324895

IUPAC3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(N)(C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-19-10-3-2-9(11(14)6-10)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18)
InChIKeyABRAPNZYFBOURR-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324895) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324895
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(N)(C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-19-10-3-2-9(11(14)6-10)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18)
InChIKeyABRAPNZYFBOURR-UHFFFAOYSA-N
XLogP0.82
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95229329
[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 114082076
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylazetidin-3-amine
CID 102879115
3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320977
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
9-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 102876803

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107324895) is 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc(CN2CCC(N)(C(=O)O)C2)c(F)c1.
What is the InChIKey of 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ABRAPNZYFBOURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-10-3-2-9(11(14)6-10)7-16-5-4-13(15,8-16)12(17)18/h2-3,6H,4-5,7-8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).