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

C22H27F3N2O4 — CID 118299483

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)18(15-11-5-2-6-12-15)26-21(31)27-17(20(29)30)16(19(27)28)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15-18H,2,5-7,10-13H2,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyJJWNTERWJDDHGC-SQNIBIBYSA-N
MW440.46 g/mol
LogP4.14
Rot. Bonds7

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

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid (PubChem CID 118299483) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid
PubChem CID118299483
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H27F3N2O4/c23-22(24,25)18(15-11-5-2-6-12-15)26-21(31)27-17(20(29)30)16(19(27)28)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15-18H,2,5-7,10-13H2,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyJJWNTERWJDDHGC-SQNIBIBYSA-N
XLogP4.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid (CID 118299483) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCCc2ccccc2)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-(3-phenylpropyl)azetidine-2-carboxylic acid?
The InChIKey is JJWNTERWJDDHGC-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c23-22(24,25)18(15-11-5-2-6-12-15)26-21(31)27-17(20(29)30)16(19(27)28)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15-18H,2,5-7,10-13H2,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(3-phenylpropyl)azetidine-2-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 4.14, 7 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-(3-phenylpropyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 118299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).