(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid

C17H21F2NO3 — CID 122116122

IUPAC(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO3/c1-11-13(17(22)23)5-3-9-20(11)16(21)6-2-4-12-7-8-14(18)15(19)10-12/h7-8,10-11,13H,2-6,9H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyWWLNMEQJUJRJHF-DGCLKSJQSA-N
MW325.35 g/mol
LogP3.00
Rot. Bonds5

About (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116122) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116122
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCCc1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2NO3/c1-11-13(17(22)23)5-3-9-20(11)16(21)6-2-4-12-7-8-14(18)15(19)10-12/h7-8,10-11,13H,2-6,9H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyWWLNMEQJUJRJHF-DGCLKSJQSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506
(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115873
(2R,3R)-2-methyl-1-[4-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122116611
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid (CID 122116122) is (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCCc1ccc(F)c(F)c1.
What is the InChIKey of (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is WWLNMEQJUJRJHF-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-11-13(17(22)23)5-3-9-20(11)16(21)6-2-4-12-7-8-14(18)15(19)10-12/h7-8,10-11,13H,2-6,9H2,1H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).