3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

C19H22F3NO4 — CID 125149881

IUPAC3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)27-16-6-2-1-5-13(16)14-10-15(14)18(26)23-9-3-4-12(11-23)7-8-17(24)25/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,24,25)/t12-,14-,15-/m0/s1
InChIKeyWYNCQUOBGOBZCL-QEJZJMRPSA-N
MW385.38 g/mol
LogP3.79
Rot. Bonds6

About 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 125149881) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID125149881
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)27-16-6-2-1-5-13(16)14-10-15(14)18(26)23-9-3-4-12(11-23)7-8-17(24)25/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,24,25)/t12-,14-,15-/m0/s1
InChIKeyWYNCQUOBGOBZCL-QEJZJMRPSA-N
XLogP3.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119377556
3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 99851800
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 124574239
[(3S)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119934176
[(3R)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119409603
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845910
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119644550
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119621945
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700651

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 125149881) is 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is WYNCQUOBGOBZCL-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H22F3NO4/c20-19(21,22)27-16-6-2-1-5-13(16)14-10-15(14)18(26)23-9-3-4-12(11-23)7-8-17(24)25/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,24,25)/t12-,14-,15-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 385.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 125149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).