(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C20H23F3N2O4 — CID 118299461

IUPAC(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c21-20(22,23)16(13-9-5-2-6-10-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16H,2,5-6,9-11H2,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyVDHBLQWIGFJSJY-PMPSAXMXSA-N
MW412.41 g/mol
LogP3.36
Rot. Bonds5

About (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299461) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299461
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c21-20(22,23)16(13-9-5-2-6-10-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16H,2,5-6,9-11H2,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyVDHBLQWIGFJSJY-PMPSAXMXSA-N
XLogP3.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(R)-4-Oxo-1-[4-(6-phenyl-hexanoyl)-piperazine-1-carbonyl]-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311229
2-Azetidinecarboxylic acid, 4-oxo-1-((4-(1-oxo-6-phenylhexyl)-1-piperazinyl)carbonyl)-3-(2-(3-piperidinyl)ethyl)-, (2S,3R)-
CID 10391699
(R)-4-Oxo-3-piperidin-4-ylmethyl-1-[4-(3-m-tolyl-propionyl)-piperazine-1-carbonyl]-azetidine-2-carboxylic acid
CID 44311152
(R)-1-[4-(2-Biphenyl-4-yl-acetyl)-piperazine-1-carbonyl]-4-oxo-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311381
(R)-4-Oxo-1-[4-(5-phenyl-pentanoyl)-piperazine-1-carbonyl]-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311392
(R)-4-Oxo-1-[4-(8-phenyl-octanoyl)-piperazine-1-carbonyl]-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311404
(R)-4-Oxo-1-[4-(7-phenyl-heptanoyl)-piperazine-1-carbonyl]-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311405
(R)-4-Oxo-1-[4-(3-phenethylcarbamoyl-propionyl)-piperazine-1-carbonyl]-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311465
(2S,3R)-3-(4-aminobutyl)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
CID 44311475
(R)-4-Oxo-1-(4-{2-[4-(3-phenyl-propyl)-phenyl]-acetyl}-piperazine-1-carbonyl)-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311570
2-[(2-Benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
CID 12773716
(2S,3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(4-phenylbutylcarbamoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
CID 44339195

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299461) is (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cc2ccccc2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VDHBLQWIGFJSJY-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c21-20(22,23)16(13-9-5-2-6-10-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16H,2,5-6,9-11H2,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).