2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid

C16H23FN2O2 — CID 122040168

IUPAC2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(F)cccc1N1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-8-18(12-16(20)21)11-13-14(17)6-5-7-15(13)19-9-3-4-10-19/h5-7H,2-4,8-12H2,1H3,(H,20,21)
InChIKeyPBOOCRRTBBOTJK-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.72
Rot. Bonds7

About 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid

2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid (PubChem CID 122040168) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
PubChem CID122040168
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(F)cccc1N1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-8-18(12-16(20)21)11-13-14(17)6-5-7-15(13)19-9-3-4-10-19/h5-7H,2-4,8-12H2,1H3,(H,20,21)
InChIKeyPBOOCRRTBBOTJK-UHFFFAOYSA-N
XLogP2.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
1-[3-fluoro-2-(isocyanatomethyl)phenyl]pyrrolidine
CID 117314049
(2S)-3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 97160636
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696
2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041678
2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-propylamino]acetic acid
CID 119205463
4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]-N-propylbenzamide
CID 131962928
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
2-(2-fluoro-6-piperidin-1-ylphenyl)ethanamine
CID 82286983
2-[2-(azepan-1-yl)-6-fluorophenyl]ethanamine
CID 82291720
2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid
CID 122040274
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid (CID 122040168) is 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1c(F)cccc1N1CCCC1.
What is the InChIKey of 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid?
The InChIKey is PBOOCRRTBBOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-8-18(12-16(20)21)11-13-14(17)6-5-7-15(13)19-9-3-4-10-19/h5-7H,2-4,8-12H2,1H3,(H,20,21).
What are the key properties of 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid?
2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122040168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).