1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid

C17H19F2NO3 — CID 122113479

IUPAC1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)C1CC1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO3/c1-9-2-3-10(17(22)23)8-20(9)16(21)14-7-12(14)13-6-11(18)4-5-15(13)19/h4-6,9-10,12,14H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyZCXMPQZYUVVUOF-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.78
Rot. Bonds3

About 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113479) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113479
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)C1CC1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO3/c1-9-2-3-10(17(22)23)8-20(9)16(21)14-7-12(14)13-6-11(18)4-5-15(13)19/h4-6,9-10,12,14H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyZCXMPQZYUVVUOF-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113476
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
[2-(2,5-difluorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571881
1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114260
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[(1S,2R)-2-(2,5-difluorophenyl)cyclopropyl]methanone
CID 125147004
1-(5-fluoro-2-iodobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113714
1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257216
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 125119691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122113479) is 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)C1CC1c1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is ZCXMPQZYUVVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-9-2-3-10(17(22)23)8-20(9)16(21)14-7-12(14)13-6-11(18)4-5-15(13)19/h4-6,9-10,12,14H,2-3,7-8H2,1H3,(H,22,23).
What are the key properties of 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).