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

C17H19F2NO3 — CID 124868689

IUPAC2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO3/c18-14-5-4-10(7-15(14)19)12-9-13(12)17(23)20-6-2-1-3-11(20)8-16(21)22/h4-5,7,11-13H,1-3,6,8-9H2,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyQLODXDGFKAVEAY-AVGNSLFASA-N
MW323.34 g/mol
LogP2.92
Rot. Bonds4

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

2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid (PubChem CID 124868689) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid
PubChem CID124868689
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO3/c18-14-5-4-10(7-15(14)19)12-9-13(12)17(23)20-6-2-1-3-11(20)8-16(21)22/h4-5,7,11-13H,1-3,6,8-9H2,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyQLODXDGFKAVEAY-AVGNSLFASA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid with MolForge

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Related Compounds

1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 91647027
(2R)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124572542
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356871
(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115873
[2-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119436871
2-[(2S)-1-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetamide
CID 124786387
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
(2-ethylpiperidin-1-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 134055510
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
(2R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124577107
[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-(oxazinan-2-yl)methanone
CID 99789765
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609165

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid (CID 124868689) is 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid?
The InChIKey is QLODXDGFKAVEAY-AVGNSLFASA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-14-5-4-10(7-15(14)19)12-9-13(12)17(23)20-6-2-1-3-11(20)8-16(21)22/h4-5,7,11-13H,1-3,6,8-9H2,(H,21,22)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid?
2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid has a molecular weight of 323.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 124868689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).