tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate

C29H37FN2O5 — CID 124986963

About tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 124986963) has the molecular formula C29H37FN2O5 and a molecular weight of 512.62 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 124986963
• Molecular Formula: C29H37FN2O5
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CCCO2)cc1
• InChI: InChI=1S/C29H37FN2O5/c1-28(2,3)37-27(34)32-15-12-23(13-16-32)31-26(33)29(14-5-17-36-29)19-20-6-8-21(9-7-20)24-18-22(30)10-11-25(24)35-4/h6-11,18,23H,5,12-17,19H2,1-4H3,(H,31,33)/t29-/m0/s1
• InChIKey: OCKJQCGEPXJACF-LJAQVGFWSA-N
• XLogP: 5.11
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate (CID 124986963) is tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate is COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CCCO2)cc1.

What is the InChIKey of tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is OCKJQCGEPXJACF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37FN2O5/c1-28(2,3)37-27(34)32-15-12-23(13-16-32)31-26(33)29(14-5-17-36-29)19-20-6-8-21(9-7-20)24-18-22(30)10-11-25(24)35-4/h6-11,18,23H,5,12-17,19H2,1-4H3,(H,31,33)/t29-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 512.62 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 124986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).