(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid

C21H25F3N2O4 — CID 118299487

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/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/h1,3-4,7-8,14-17H,2,5-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyCIAYZPLZAGOWAA-IKGGRYGDSA-N
MW426.44 g/mol
LogP3.75
Rot. Bonds6

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid (PubChem CID 118299487) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
PubChem CID118299487
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/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/h1,3-4,7-8,14-17H,2,5-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1
InChIKeyCIAYZPLZAGOWAA-IKGGRYGDSA-N
XLogP3.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123873233
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174179152
(2S,3R)-3-[2-(5-chloro-6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174176706
trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
CID 138546254
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
(3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174178070
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299759
3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123379510
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
CID 163547769

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid (CID 118299487) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid?
The InChIKey is CIAYZPLZAGOWAA-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H25F3N2O4/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/h1,3-4,7-8,14-17H,2,5-6,9-12H2,(H,25,30)(H,28,29)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 118299487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).