3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

C18H21F2NO3 — CID 124700558

IUPAC3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cc(F)ccc2F)C1
InChIInChI=1S/C18H21F2NO3/c19-12-4-5-16(20)14(8-12)13-9-15(13)18(24)21-7-1-2-11(10-21)3-6-17(22)23/h4-5,8,11,13,15H,1-3,6-7,9-10H2,(H,22,23)/t11-,13+,15+/m0/s1
InChIKeyRCWQLRZQYOFHEC-NJZAAPMLSA-N
MW337.37 g/mol
LogP3.17
Rot. Bonds5

About 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700558) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700558
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cc(F)ccc2F)C1
InChIInChI=1S/C18H21F2NO3/c19-12-4-5-16(20)14(8-12)13-9-15(13)18(24)21-7-1-2-11(10-21)3-6-17(22)23/h4-5,8,11,13,15H,1-3,6-7,9-10H2,(H,22,23)/t11-,13+,15+/m0/s1
InChIKeyRCWQLRZQYOFHEC-NJZAAPMLSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

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
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 99851800
[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 124607198
[(1R,2R)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 124607197
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700651
(3R)-1-[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]-N-ethylpiperidine-3-carboxamide
CID 129428796
[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95776393
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[(1S,2R)-2-(2,5-difluorophenyl)cyclopropyl]methanone
CID 125147004
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 119401469

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 124700558) is 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cc(F)ccc2F)C1.
What is the InChIKey of 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is RCWQLRZQYOFHEC-NJZAAPMLSA-N. The full InChI is InChI=1S/C18H21F2NO3/c19-12-4-5-16(20)14(8-12)13-9-15(13)18(24)21-7-1-2-11(10-21)3-6-17(22)23/h4-5,8,11,13,15H,1-3,6-7,9-10H2,(H,22,23)/t11-,13+,15+/m0/s1.
What are the key properties of 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).