tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate

C30H50N2O3 — CID 164684956

IUPACtert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@H](C(C)(C)ON2C(C)(C)CCCC2(C)C)[C@H](C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C30H50N2O3/c1-21(23-16-13-12-14-17-23)31-20-24(25(22(31)2)26(33)34-27(3,4)5)30(10,11)35-32-28(6,7)18-15-19-29(32,8)9/h12-14,16-17,21-22,24-25H,15,18-20H2,1-11H3/t21-,22-,24+,25-/m1/s1
InChIKeyYXSFABSUPDTENY-YQIMAOPZSA-N
MW486.74 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate

tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate (PubChem CID 164684956) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate
PubChem CID164684956
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Nametert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@H](C(C)(C)ON2C(C)(C)CCCC2(C)C)[C@H](C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C30H50N2O3/c1-21(23-16-13-12-14-17-23)31-20-24(25(22(31)2)26(33)34-27(3,4)5)30(10,11)35-32-28(6,7)18-15-19-29(32,8)9/h12-14,16-17,21-22,24-25H,15,18-20H2,1-11H3/t21-,22-,24+,25-/m1/s1
InChIKeyYXSFABSUPDTENY-YQIMAOPZSA-N
XLogP6.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate (CID 164684956) is tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@H](C(C)(C)ON2C(C)(C)CCCC2(C)C)[C@H](C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is YXSFABSUPDTENY-YQIMAOPZSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-21(23-16-13-12-14-17-23)31-20-24(25(22(31)2)26(33)34-27(3,4)5)30(10,11)35-32-28(6,7)18-15-19-29(32,8)9/h12-14,16-17,21-22,24-25H,15,18-20H2,1-11H3/t21-,22-,24+,25-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate?
tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 486.74 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 164684956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).