3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid

C8H12F3NO2 — CID 125424409

IUPAC3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CC[C@H](C(F)(F)F)N1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6-3-1-5(12-6)2-4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m1/s1
InChIKeyPLWZSCLEJDASFO-PHDIDXHHSA-N
MW211.18 g/mol
LogP1.53
Rot. Bonds3

About 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid

3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid (PubChem CID 125424409) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid
PubChem CID125424409
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CC[C@H](C(F)(F)F)N1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6-3-1-5(12-6)2-4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m1/s1
InChIKeyPLWZSCLEJDASFO-PHDIDXHHSA-N
XLogP1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid
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CID 124643612
3-(azepan-2-yl)propanoic acid
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3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoic acid
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calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 137349244
3-[(2S)-piperazin-2-yl]propanoic acid
CID 86334249
3-[(2R,5R)-5-(2-aminoethyl)piperazin-2-yl]propanoic acid
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(2R,6R)-2,6-bis(trifluoromethyl)piperidine
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3-(thian-4-yl)propanoic acid
CID 82411342

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid (CID 125424409) is 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CC[C@H](C(F)(F)F)N1.
What is the InChIKey of 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid?
The InChIKey is PLWZSCLEJDASFO-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)6-3-1-5(12-6)2-4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid?
3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 125424409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).