tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

C34H46F2N2O7 — CID 90883249

About tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 90883249) has the molecular formula C34H46F2N2O7 and a molecular weight of 632.75 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 90883249
• Molecular Formula: C34H46F2N2O7
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.33
• IUPAC Name: tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2cc(F)cc(F)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C34H46F2N2O7/c1-33(2,3)45-32(40)37-11-10-34(41,25-18-26(35)20-27(36)19-25)30(22-37)31(39)38(28-8-9-28)21-24-15-23(7-6-12-42-4)16-29(17-24)44-14-13-43-5/h15-20,28,30,41H,6-14,21-22H2,1-5H3/t30-,34+/m1/s1
• InChIKey: DYASTBWPQKJBQD-HKFHRXRESA-N
• XLogP: 5.20
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 90883249) is tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2cc(F)cc(F)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The InChIKey is DYASTBWPQKJBQD-HKFHRXRESA-N. The full InChI is InChI=1S/C34H46F2N2O7/c1-33(2,3)45-32(40)37-11-10-34(41,25-18-26(35)20-27(36)19-25)30(22-37)31(39)38(28-8-9-28)21-24-15-23(7-6-12-42-4)16-29(17-24)44-14-13-43-5/h15-20,28,30,41H,6-14,21-22H2,1-5H3/t30-,34+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 632.75 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90883249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).