(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

C18H20F3NO4 — CID 155915373

IUPAC(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1C(F)(F)F)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)13-4-2-1-3-12(13)15(24)22-8-7-14(23)17(10-22,16(25)26)9-11-5-6-11/h1-4,11,14,23H,5-10H2,(H,25,26)/t14-,17+/m0/s1
InChIKeyYEZHVTFIEGICMO-WMLDXEAASA-N
MW371.36 g/mol
LogP2.78
Rot. Bonds4

About (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 155915373) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID155915373
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(c1ccccc1C(F)(F)F)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)13-4-2-1-3-12(13)15(24)22-8-7-14(23)17(10-22,16(25)26)9-11-5-6-11/h1-4,11,14,23H,5-10H2,(H,25,26)/t14-,17+/m0/s1
InChIKeyYEZHVTFIEGICMO-WMLDXEAASA-N
XLogP2.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 165423122
[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91833292
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid (CID 155915373) is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid is O=C(c1ccccc1C(F)(F)F)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is YEZHVTFIEGICMO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20F3NO4/c19-18(20,21)13-4-2-1-3-12(13)15(24)22-8-7-14(23)17(10-22,16(25)26)9-11-5-6-11/h1-4,11,14,23H,5-10H2,(H,25,26)/t14-,17+/m0/s1.
What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid?
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155915373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).