tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate

C26H39NO5 — CID 139093789

IUPACtert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2[C@H](C(C)C)C[C@@H]([C@@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39NO5/c1-15(2)19-13-21(22-14-20(16(3)4)24(28)31-22)27(25(29)32-26(5,6)7)23(19)17-9-11-18(30-8)12-10-17/h9-12,15-16,19-23H,13-14H2,1-8H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyZAFUJAUDXQNQRG-VUBDRERZSA-N
MW445.60 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 139093789) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID139093789
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Nametert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2[C@H](C(C)C)C[C@@H]([C@@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39NO5/c1-15(2)19-13-21(22-14-20(16(3)4)24(28)31-22)27(25(29)32-26(5,6)7)23(19)17-9-11-18(30-8)12-10-17/h9-12,15-16,19-23H,13-14H2,1-8H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyZAFUJAUDXQNQRG-VUBDRERZSA-N
XLogP5.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate (CID 139093789) is tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate is COc1ccc([C@H]2[C@H](C(C)C)C[C@@H]([C@@H]3C[C@@H](C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is ZAFUJAUDXQNQRG-VUBDRERZSA-N. The full InChI is InChI=1S/C26H39NO5/c1-15(2)19-13-21(22-14-20(16(3)4)24(28)31-22)27(25(29)32-26(5,6)7)23(19)17-9-11-18(30-8)12-10-17/h9-12,15-16,19-23H,13-14H2,1-8H3/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5S)-2-(4-methoxyphenyl)-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139093789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).