propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C29H38F3N3O8 — CID 159748027

About propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 159748027) has the molecular formula C29H38F3N3O8 and a molecular weight of 613.63 g/mol. Its IUPAC name is propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 159748027
• Molecular Formula: C29H38F3N3O8
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.26
• IUPAC Name: propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• SMILES: CCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(CC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C29H38F3N3O8/c1-4-12-41-27(39)23-21(14-18-10-11-33-20(13-18)15-22(36)42-16-43-26(38)17(2)3)25(37)35(23)28(40)34-24(29(30,31)32)19-8-6-5-7-9-19/h10-11,13,17,19,21,23-24H,4-9,12,14-16H2,1-3H3,(H,34,40)/t21-,23+,24+/m1/s1
• InChIKey: HWPVISFTENVKLD-NHTMILBNSA-N
• XLogP: 3.87
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 159748027) is propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(CC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.

What is the InChIKey of propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is HWPVISFTENVKLD-NHTMILBNSA-N. The full InChI is InChI=1S/C29H38F3N3O8/c1-4-12-41-27(39)23-21(14-18-10-11-33-20(13-18)15-22(36)42-16-43-26(38)17(2)3)25(37)35(23)28(40)34-24(29(30,31)32)19-8-6-5-7-9-19/h10-11,13,17,19,21,23-24H,4-9,12,14-16H2,1-3H3,(H,34,40)/t21-,23+,24+/m1/s1.

What are the key properties of propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 613.63 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 159748027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).