3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid

C14H18FNO2 — CID 124694167

IUPAC3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H]1CCN(CCC(=O)O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-10-5-7-16(8-6-13(17)18)14(10)11-3-2-4-12(15)9-11/h2-4,9-10,14H,5-8H2,1H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyPIAXAFWMWNUATA-HZMBPMFUSA-N
MW251.30 g/mol
LogP2.68
Rot. Bonds4

About 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid

3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid (PubChem CID 124694167) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
PubChem CID124694167
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H]1CCN(CCC(=O)O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/c1-10-5-7-16(8-6-13(17)18)14(10)11-3-2-4-12(15)9-11/h2-4,9-10,14H,5-8H2,1H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyPIAXAFWMWNUATA-HZMBPMFUSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pentanoic acid
CID 129398261
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119807985
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
3-[[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyridazine
CID 125141976
2-[ethyl-[3-[[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026347
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119808014
4-[(2S)-2-(3-fluorophenyl)morpholin-4-yl]butanoic acid
CID 124606773

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid (CID 124694167) is 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid is C[C@H]1CCN(CCC(=O)O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid?
The InChIKey is PIAXAFWMWNUATA-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-5-7-16(8-6-13(17)18)14(10)11-3-2-4-12(15)9-11/h2-4,9-10,14H,5-8H2,1H3,(H,17,18)/t10-,14-/m0/s1.
What are the key properties of 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid?
3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 124694167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).