ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

C23H28ClF3N2O4 — CID 118299492

IUPACethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H28ClF3N2O4/c1-2-33-21(31)18-17(12-11-14-7-6-10-16(24)13-14)20(30)29(18)22(32)28-19(23(25,26)27)15-8-4-3-5-9-15/h6-7,10,13,15,17-19H,2-5,8-9,11-12H2,1H3,(H,28,32)/t17-,18+,19+/m1/s1
InChIKeyJQZQFXVZIRLCNI-QYZOEREBSA-N
MW488.93 g/mol
LogP4.88
Rot. Bonds7

About ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118299492) has the molecular formula C23H28ClF3N2O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
PubChem CID118299492
Molecular FormulaC23H28ClF3N2O4
Molecular Weight488.93 g/mol
Exact Mass488.17
IUPAC Nameethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H28ClF3N2O4/c1-2-33-21(31)18-17(12-11-14-7-6-10-16(24)13-14)20(30)29(18)22(32)28-19(23(25,26)27)15-8-4-3-5-9-15/h6-7,10,13,15,17-19H,2-5,8-9,11-12H2,1H3,(H,28,32)/t17-,18+,19+/m1/s1
InChIKeyJQZQFXVZIRLCNI-QYZOEREBSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate (CID 118299492) is ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is JQZQFXVZIRLCNI-QYZOEREBSA-N. The full InChI is InChI=1S/C23H28ClF3N2O4/c1-2-33-21(31)18-17(12-11-14-7-6-10-16(24)13-14)20(30)29(18)22(32)28-19(23(25,26)27)15-8-4-3-5-9-15/h6-7,10,13,15,17-19H,2-5,8-9,11-12H2,1H3,(H,28,32)/t17-,18+,19+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118299492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).