(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C23H28ClF3N2O4 — CID 118299453

IUPAC(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F
InChIInChI=1S/C23H28ClF3N2O4/c24-16-10-6-7-14(13-16)11-12-17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)15-8-4-2-1-3-5-9-15/h6-7,10,13,15,17-19H,1-5,8-9,11-12H2,(H,28,33)(H,31,32)/t17-,18+,19+/m1/s1
InChIKeySKXCUYZKRPORTQ-QYZOEREBSA-N
MW488.93 g/mol
LogP5.19
Rot. Bonds6

About (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299453) has the molecular formula C23H28ClF3N2O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299453
Molecular FormulaC23H28ClF3N2O4
Molecular Weight488.93 g/mol
Exact Mass488.17
IUPAC Name(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F
InChIInChI=1S/C23H28ClF3N2O4/c24-16-10-6-7-14(13-16)11-12-17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)15-8-4-2-1-3-5-9-15/h6-7,10,13,15,17-19H,1-5,8-9,11-12H2,(H,28,33)(H,31,32)/t17-,18+,19+/m1/s1
InChIKeySKXCUYZKRPORTQ-QYZOEREBSA-N
XLogP5.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299453) is (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SKXCUYZKRPORTQ-QYZOEREBSA-N. The full InChI is InChI=1S/C23H28ClF3N2O4/c24-16-10-6-7-14(13-16)11-12-17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)15-8-4-2-1-3-5-9-15/h6-7,10,13,15,17-19H,1-5,8-9,11-12H2,(H,28,33)(H,31,32)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 488.93 g/mol, XLogP of 5.19, 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-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).