(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid

C17H20F3NO3 — CID 97113303

IUPAC(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO3/c1-2-16(15(23)24)8-5-9-21(11-16)14(22)10-12-6-3-4-7-13(12)17(18,19)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyHZUPVDPYGAEOKC-MRXNPFEDSA-N
MW343.34 g/mol
LogP3.35
Rot. Bonds4

About (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid

(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 97113303) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
PubChem CID97113303
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO3/c1-2-16(15(23)24)8-5-9-21(11-16)14(22)10-12-6-3-4-7-13(12)17(18,19)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyHZUPVDPYGAEOKC-MRXNPFEDSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 97145730
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 97116487
(5R)-7-(2-hydroxyethyl)-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97143697
4-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 80722619

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid (CID 97113303) is (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is HZUPVDPYGAEOKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-16(15(23)24)8-5-9-21(11-16)14(22)10-12-6-3-4-7-13(12)17(18,19)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97113303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).