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

C13H17FN2O3 — CID 107324318

IUPAC3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2CCC(N)(C(=O)O)C2)c1F
InChIInChI=1S/C13H17FN2O3/c1-19-10-4-2-3-9(11(10)14)7-16-6-5-13(15,8-16)12(17)18/h2-4H,5-8,15H2,1H3,(H,17,18)
InChIKeyIPGPLVCOOOXURS-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.82
Rot. Bonds4

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

3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324318) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324318
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2CCC(N)(C(=O)O)C2)c1F
InChIInChI=1S/C13H17FN2O3/c1-19-10-4-2-3-9(11(10)14)7-16-6-5-13(15,8-16)12(17)18/h2-4H,5-8,15H2,1H3,(H,17,18)
InChIKeyIPGPLVCOOOXURS-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-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320977
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324750
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
1-[(2-fluoro-3-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161826
3-cyclopropyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453904
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylazetidin-3-amine
CID 104794950
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 104792164

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107324318) is 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1cccc(CN2CCC(N)(C(=O)O)C2)c1F.
What is the InChIKey of 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IPGPLVCOOOXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-10-4-2-3-9(11(10)14)7-16-6-5-13(15,8-16)12(17)18/h2-4H,5-8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-fluoro-3-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-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).