(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 163547769) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
PubChem CID	163547769
Molecular Formula	C24H29F3N2O4
Molecular Weight	466.50 g/mol
Exact Mass	466.21
IUPAC Name	(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
SMILES	C=CC(Cc1cccc(C)c1)[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
InChI	InChI=1S/C24H29F3N2O4/c1-3-16(13-15-9-7-8-14(2)12-15)18-19(22(31)32)29(21(18)30)23(33)28-20(24(25,26)27)17-10-5-4-6-11-17/h3,7-9,12,16-20H,1,4-6,10-11,13H2,2H3,(H,28,33)(H,31,32)/t16?,18-,19+,20+/m1/s1
InChIKey	FGMMEONLRJTHFV-BTSWOQPFSA-N
XLogP	4.47
TPSA	86.71 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid (CID 163547769) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid is C=CC(Cc1cccc(C)c1)[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O.

What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is FGMMEONLRJTHFV-BTSWOQPFSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-3-16(13-15-9-7-8-14(2)12-15)18-19(22(31)32)29(21(18)30)23(33)28-20(24(25,26)27)17-10-5-4-6-11-17/h3,7-9,12,16-20H,1,4-6,10-11,13H2,2H3,(H,28,33)(H,31,32)/t16?,18-,19+,20+/m1/s1.

What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 4.47, 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]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 163547769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).