tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate

C34H48N2O6 — CID 59332982

About tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 59332982) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate
• PubChem CID: 59332982
• Molecular Formula: C34H48N2O6
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.35
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate
• SMILES: COCCCCC(O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)C1
• InChI: InChI=1S/C34H48N2O6/c1-33(2,3)42-32(38)35-27-19-18-25(23-27)31(37)36-21-12-13-26(24-36)34(39,20-10-11-22-40-4)29-16-8-9-17-30(29)41-28-14-6-5-7-15-28/h5-9,14-17,25-27,39H,10-13,18-24H2,1-4H3,(H,35,38)/t25-,26-,27+,34?/m1/s1
• InChIKey: ZMKKEUYMJANZMU-RPWLWKFISA-N
• XLogP: 6.42
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate (CID 59332982) is tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate is COCCCCC(O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate?

The InChIKey is ZMKKEUYMJANZMU-RPWLWKFISA-N. The full InChI is InChI=1S/C34H48N2O6/c1-33(2,3)42-32(38)35-27-19-18-25(23-27)31(37)36-21-12-13-26(24-36)34(39,20-10-11-22-40-4)29-16-8-9-17-30(29)41-28-14-6-5-7-15-28/h5-9,14-17,25-27,39H,10-13,18-24H2,1-4H3,(H,35,38)/t25-,26-,27+,34?/m1/s1.

What are the key properties of tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate?

tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 580.77 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 59332982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).