(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C24H30Cl2N2O3 — CID 98629401

About (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 98629401) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 98629401
• Molecular Formula: C24H30Cl2N2O3
• Molecular Weight: 465.42 g/mol
• Exact Mass: 464.16
• IUPAC Name: (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CC(C)COC[C@@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
• InChI: InChI=1S/C24H30Cl2N2O3/c1-17(2)15-30-16-20(29)13-28(12-18-6-4-3-5-7-18)14-21-11-24(27-31-21)19-8-9-22(25)23(26)10-19/h3-10,17,20-21,29H,11-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: UKEDXPVJNPBQBJ-LEWJYISDSA-N
• XLogP: 5.02
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 98629401) is (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COC[C@@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1.

What is the InChIKey of (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is UKEDXPVJNPBQBJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-17(2)15-30-16-20(29)13-28(12-18-6-4-3-5-7-18)14-21-11-24(27-31-21)19-8-9-22(25)23(26)10-19/h3-10,17,20-21,29H,11-16H2,1-2H3/t20-,21+/m0/s1.

What are the key properties of (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 465.42 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 98629401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).