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

C21H26ClF3N2O4 — CID 144899939

IUPAC(2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2C=CC=C(Cl)C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O4/c22-14-8-4-5-12(11-14)9-10-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-6-2-1-3-7-13/h4-5,8,12-13,15-17H,1-3,6-7,9-11H2,(H,26,31)(H,29,30)/t12?,15-,16+,17+/m1/s1
InChIKeyJQPWPRPAWLNRPM-OPYIYSJWSA-N
MW462.90 g/mol
LogP4.60
Rot. Bonds6

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

(2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899939) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899939
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Name(2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2C=CC=C(Cl)C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O4/c22-14-8-4-5-12(11-14)9-10-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-6-2-1-3-7-13/h4-5,8,12-13,15-17H,1-3,6-7,9-11H2,(H,26,31)(H,29,30)/t12?,15-,16+,17+/m1/s1
InChIKeyJQPWPRPAWLNRPM-OPYIYSJWSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-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-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 144899939) is (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-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=C(Cl)C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is JQPWPRPAWLNRPM-OPYIYSJWSA-N. The full InChI is InChI=1S/C21H26ClF3N2O4/c22-14-8-4-5-12(11-14)9-10-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-6-2-1-3-7-13/h4-5,8,12-13,15-17H,1-3,6-7,9-11H2,(H,26,31)(H,29,30)/t12?,15-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 462.90 g/mol, XLogP of 4.60, 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-(5-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).