(2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H27F3N2O4 — CID 138546228

IUPAC(2S,3R)-3-(2-cyclohexa-1,5-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](CCC2=CCCC=C2)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/h3,7-8,14-17H,1-2,4-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyAOMLSRSZXXKJPM-IKGGRYGDSA-N
MW428.45 g/mol
LogP4.18
Rot. Bonds6

About (2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 138546228) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3R)-3-(2-cyclohexa-1,5-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-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID138546228
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(2S,3R)-3-(2-cyclohexa-1,5-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](CCC2=CCCC=C2)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/h3,7-8,14-17H,1-2,4-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyAOMLSRSZXXKJPM-IKGGRYGDSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-cyclohexa-1,5-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-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 138546228) is (2S,3R)-3-(2-cyclohexa-1,5-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-1,5-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-1,5-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](CCC2=CCCC=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is AOMLSRSZXXKJPM-IKGGRYGDSA-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/h3,7-8,14-17H,1-2,4-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-(2-cyclohexa-1,5-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 4.18, 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-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 138546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).