tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane

C97H130N6O18 — CID 161287315

About tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane

tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane (PubChem CID 161287315) has the molecular formula C97H130N6O18 and a molecular weight of 1668.13 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
• PubChem CID: 161287315
• Molecular Formula: C97H130N6O18
• Molecular Weight: 1668.13 g/mol
• Exact Mass: 1666.94
• IUPAC Name: tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
• SMILES: C.COc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2CO)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2COc2ccc4c(c2)C(=O)NC4)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2CO)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2COc2ccc4c(c2)C(=O)NC4)N3C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/2C28H34N2O5.2C20H29NO4.CH4/c2*1-28(2,3)35-27(32)30-19-8-12-25(30)24(22(13-19)17-5-9-20(33-4)10-6-17)16-34-21-11-7-18-15-29-26(31)23(18)14-21;2*1-20(2,3)25-19(23)21-14-7-10-18(21)17(12-22)16(11-14)13-5-8-15(24-4)9-6-13;/h2*5-7,9-11,14,19,22,24-25H,8,12-13,15-16H2,1-4H3,(H,29,31);2*5-6,8-9,14,16-18,22H,7,10-12H2,1-4H3;1H4/t19-,22+,24+,25+;19-,22-,24-,25+;14-,16+,17+,18+;14-,16-,17-,18+;/m1111./s1
• InChIKey: VFWUSVNNMRRFFN-MRURUSQGSA-N
• XLogP: 17.53
• TPSA: 272.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.13
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?

The IUPAC name of tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane (CID 161287315) is tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane.

What is the SMILES notation for tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?

The canonical SMILES for tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane is C.COc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2CO)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2COc2ccc4c(c2)C(=O)NC4)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2CO)N3C(=O)OC(C)(C)C)cc1.COc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2COc2ccc4c(c2)C(=O)NC4)N3C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?

The InChIKey is VFWUSVNNMRRFFN-MRURUSQGSA-N. The full InChI is InChI=1S/2C28H34N2O5.2C20H29NO4.CH4/c2*1-28(2,3)35-27(32)30-19-8-12-25(30)24(22(13-19)17-5-9-20(33-4)10-6-17)16-34-21-11-7-18-15-29-26(31)23(18)14-21;2*1-20(2,3)25-19(23)21-14-7-10-18(21)17(12-22)16(11-14)13-5-8-15(24-4)9-6-13;/h2*5-7,9-11,14,19,22,24-25H,8,12-13,15-16H2,1-4H3,(H,29,31);2*5-6,8-9,14,16-18,22H,7,10-12H2,1-4H3;1H4/t19-,22+,24+,25+;19-,22-,24-,25+;14-,16+,17+,18+;14-,16-,17-,18+;/m1111./s1.

What are the key properties of tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?

tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane has a molecular weight of 1668.13 g/mol, XLogP of 17.53, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2S,3R,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R,3S,5R)-3-(4-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane is sourced from PubChem (CID 161287315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).