tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

C33H41Cl2FN2O4 — CID 118653933

About tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 118653933) has the molecular formula C33H41Cl2FN2O4 and a molecular weight of 619.61 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 118653933
• Molecular Formula: C33H41Cl2FN2O4
• Molecular Weight: 619.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• SMILES: CC(c1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2C2CC2)C1
• InChI: InChI=1S/C33H41Cl2FN2O4/c1-20(23-13-24(34)15-25(35)14-23)37-11-5-7-21(18-37)19-41-30-17-28(36)27(16-26(30)22-9-10-22)31(39)38-12-6-8-29(38)32(40)42-33(2,3)4/h13-17,20-22,29H,5-12,18-19H2,1-4H3/t20?,21-,29-/m0/s1
• InChIKey: DUPFYOSPEPLPAK-IFTDKICYSA-N
• XLogP: 7.81
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (CID 118653933) is tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is CC(c1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2C2CC2)C1.

What is the InChIKey of tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The InChIKey is DUPFYOSPEPLPAK-IFTDKICYSA-N. The full InChI is InChI=1S/C33H41Cl2FN2O4/c1-20(23-13-24(34)15-25(35)14-23)37-11-5-7-21(18-37)19-41-30-17-28(36)27(16-26(30)22-9-10-22)31(39)38-12-6-8-29(38)32(40)42-33(2,3)4/h13-17,20-22,29H,5-12,18-19H2,1-4H3/t20?,21-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 619.61 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118653933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).