4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid

C16H21FN2O3 — CID 138028757

IUPAC4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(CF)C1
InChIInChI=1S/C16H21FN2O3/c1-11(19-7-6-13(8-17)10-19)15(20)18-9-12-2-4-14(5-3-12)16(21)22/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeySGCULOVHJBOOJW-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.68
Rot. Bonds6

About 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid

4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid (PubChem CID 138028757) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
PubChem CID138028757
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(CF)C1
InChIInChI=1S/C16H21FN2O3/c1-11(19-7-6-13(8-17)10-19)15(20)18-9-12-2-4-14(5-3-12)16(21)22/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeySGCULOVHJBOOJW-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
CID 138032675
4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
CID 136550801
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
CID 138045796
(2S)-N-[(4-fluorophenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275580
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 115301891
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 11931788
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 111543644

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid (CID 138028757) is 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid is CC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(CF)C1.
What is the InChIKey of 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid?
The InChIKey is SGCULOVHJBOOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(19-7-6-13(8-17)10-19)15(20)18-9-12-2-4-14(5-3-12)16(21)22/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid?
4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid has a molecular weight of 308.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 138028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).