(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H27F3N2O4 — CID 147530184

IUPAC(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2C=CC=CC2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O4/c22-21(23,24)17(14-9-5-2-6-10-14)25-20(30)26-16(19(28)29)15(18(26)27)12-11-13-7-3-1-4-8-13/h1,3-4,7,13-17H,2,5-6,8-12H2,(H,25,30)(H,28,29)/t13?,15-,16+,17+/m1/s1
InChIKeyFMWJBBDKPMDVRI-AVMKKKNMSA-N
MW428.45 g/mol
LogP4.03
Rot. Bonds6

About (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 147530184) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID147530184
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2C=CC=CC2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O4/c22-21(23,24)17(14-9-5-2-6-10-14)25-20(30)26-16(19(28)29)15(18(26)27)12-11-13-7-3-1-4-8-13/h1,3-4,7,13-17H,2,5-6,8-12H2,(H,25,30)(H,28,29)/t13?,15-,16+,17+/m1/s1
InChIKeyFMWJBBDKPMDVRI-AVMKKKNMSA-N
XLogP4.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118299674
(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118303503
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
CID 123296209
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 123374631
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid
CID 123387545
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 123460399
3-[1-(2-Chloro-6-methylcyclohexa-2,4-dien-1-yl)propan-2-yl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123472155
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
CID 123677678
3-[2-(5-Chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123681700
3-[2-(5-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123744136
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 123759054
3-[2-(4-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123898654

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 147530184) is (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCC2C=CC=CC2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is FMWJBBDKPMDVRI-AVMKKKNMSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c22-21(23,24)17(14-9-5-2-6-10-14)25-20(30)26-16(19(28)29)15(18(26)27)12-11-13-7-3-1-4-8-13/h1,3-4,7,13-17H,2,5-6,8-12H2,(H,25,30)(H,28,29)/t13?,15-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 147530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).