3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

C18H22FNO3 — CID 124845910

IUPAC3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15-,16-/m0/s1
InChIKeyYGSJUJLXTXHZGE-RCBQFDQVSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124845910) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID124845910
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15-,16-/m0/s1
InChIKeyYGSJUJLXTXHZGE-RCBQFDQVSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700651
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
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
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461
[2-(4-fluorophenyl)cyclopropyl]-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 71915908
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 124845910) is 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is YGSJUJLXTXHZGE-RCBQFDQVSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15-,16-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124845910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).