tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

C29H46FNO6 — CID 67090189

About tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (PubChem CID 67090189) has the molecular formula C29H46FNO6 and a molecular weight of 523.69 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• PubChem CID: 67090189
• Molecular Formula: C29H46FNO6
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.33
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• SMILES: COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F
• InChI: InChI=1S/C29H46FNO6/c1-18(2)21(14-20-10-11-23(30)25(15-20)35-13-9-12-34-8)16-24(31-28(33)37-29(5,6)7)26-17-22(19(3)4)27(32)36-26/h10-11,15,18-19,21-22,24,26H,9,12-14,16-17H2,1-8H3,(H,31,33)/t21-,22+,24+,26+/m1/s1
• InChIKey: QCEKURGKPFWZJO-MXRVMPPXSA-N
• XLogP: 5.93
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
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-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (CID 67090189) is tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F.

What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The InChIKey is QCEKURGKPFWZJO-MXRVMPPXSA-N. The full InChI is InChI=1S/C29H46FNO6/c1-18(2)21(14-20-10-11-23(30)25(15-20)35-13-9-12-34-8)16-24(31-28(33)37-29(5,6)7)26-17-22(19(3)4)27(32)36-26/h10-11,15,18-19,21-22,24,26H,9,12-14,16-17H2,1-8H3,(H,31,33)/t21-,22+,24+,26+/m1/s1.

What are the key properties of tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate has a molecular weight of 523.69 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is sourced from PubChem (CID 67090189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).