methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate

C29H33Cl2FN2O5 — CID 130184837

About methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate

methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate (PubChem CID 130184837) has the molecular formula C29H33Cl2FN2O5 and a molecular weight of 579.50 g/mol. Its IUPAC name is methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate
• PubChem CID: 130184837
• Molecular Formula: C29H33Cl2FN2O5
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.18
• IUPAC Name: methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F
• InChI: InChI=1S/C29H33Cl2FN2O5/c1-17-27(29(36)37-2)34(16-39-17)28(35)21-12-20(19-6-7-19)26(13-25(21)32)38-15-18-8-10-33(11-9-18)14-22-23(30)4-3-5-24(22)31/h3-5,12-13,17-19,27H,6-11,14-16H2,1-2H3/t17-,27+/m1/s1
• InChIKey: IHXITINEWNRMNH-CRYYWNKWSA-N
• XLogP: 5.66
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate?

The IUPAC name of methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate (CID 130184837) is methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.

What is the InChIKey of methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate?

The InChIKey is IHXITINEWNRMNH-CRYYWNKWSA-N. The full InChI is InChI=1S/C29H33Cl2FN2O5/c1-17-27(29(36)37-2)34(16-39-17)28(35)21-12-20(19-6-7-19)26(13-25(21)32)38-15-18-8-10-33(11-9-18)14-22-23(30)4-3-5-24(22)31/h3-5,12-13,17-19,27H,6-11,14-16H2,1-2H3/t17-,27+/m1/s1.

What are the key properties of methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate?

methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 579.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 130184837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).