(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid

C19H22F3NO5 — CID 141283032

IUPAC(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)O)[C@@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H22F3NO5/c1-2-28-17(25)11-16(24)13-6-7-23(18(26)27)15(10-13)9-12-4-3-5-14(8-12)19(20,21)22/h3-5,8,13,15H,2,6-7,9-11H2,1H3,(H,26,27)/t13-,15+/m1/s1
InChIKeyRGZFSMPWPQYNHS-HIFRSBDPSA-N
MW401.38 g/mol
LogP3.53
Rot. Bonds6

About (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid

(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 141283032) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
PubChem CID141283032
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C(=O)O)[C@@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H22F3NO5/c1-2-28-17(25)11-16(24)13-6-7-23(18(26)27)15(10-13)9-12-4-3-5-14(8-12)19(20,21)22/h3-5,8,13,15H,2,6-7,9-11H2,1H3,(H,26,27)/t13-,15+/m1/s1
InChIKeyRGZFSMPWPQYNHS-HIFRSBDPSA-N
XLogP3.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
CID 66732538
ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate
CID 123233940
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 87129199
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid (CID 141283032) is (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid is CCOC(=O)CC(=O)[C@@H]1CCN(C(=O)O)[C@@H](Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is RGZFSMPWPQYNHS-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-2-28-17(25)11-16(24)13-6-7-23(18(26)27)15(10-13)9-12-4-3-5-14(8-12)19(20,21)22/h3-5,8,13,15H,2,6-7,9-11H2,1H3,(H,26,27)/t13-,15+/m1/s1.
What are the key properties of (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid?
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141283032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).