tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H42FN3O5 — CID 177015858

About tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 177015858) has the molecular formula C27H42FN3O5 and a molecular weight of 507.65 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 177015858
• Molecular Formula: C27H42FN3O5
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.31
• IUPAC Name: tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: C[C@H]1[C@@H](O)[C@@H](CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)OC[C@@H]1Oc1cccc(C(C)(C)F)n1
• InChI: InChI=1S/C27H42FN3O5/c1-18-20(35-22-9-7-8-21(29-22)26(5,6)28)15-34-19(23(18)32)14-30-16-27(17-30)10-12-31(13-11-27)24(33)36-25(2,3)4/h7-9,18-20,23,32H,10-17H2,1-6H3/t18-,19-,20+,23-/m1/s1
• InChIKey: ROEBBZNGIFOOSM-ISHFTEKXSA-N
• XLogP: 3.76
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 177015858) is tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is C[C@H]1[C@@H](O)[C@@H](CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)OC[C@@H]1Oc1cccc(C(C)(C)F)n1.

What is the InChIKey of tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is ROEBBZNGIFOOSM-ISHFTEKXSA-N. The full InChI is InChI=1S/C27H42FN3O5/c1-18-20(35-22-9-7-8-21(29-22)26(5,6)28)15-34-19(23(18)32)14-30-16-27(17-30)10-12-31(13-11-27)24(33)36-25(2,3)4/h7-9,18-20,23,32H,10-17H2,1-6H3/t18-,19-,20+,23-/m1/s1.

What are the key properties of tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R,3R,4S,5R)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-hydroxy-4-methyloxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 177015858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).