tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

C30H44N2O6 — CID 58755149

IUPACtert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3cc(C)on3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C30H44N2O6/c1-18(2)15-30(27(35)37-29(7,8)9)16-21(17-33)25(23-13-19(3)38-31-23)32(30)26(34)20-11-12-22(28(4,5)6)24(14-20)36-10/h11-14,18,21,25,33H,15-17H2,1-10H3/t21-,25-,30+/m1/s1
InChIKeyLZINMVKWLHIDPJ-UIQPELRASA-N
MW528.69 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (PubChem CID 58755149) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
PubChem CID58755149
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3cc(C)on3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C30H44N2O6/c1-18(2)15-30(27(35)37-29(7,8)9)16-21(17-33)25(23-13-19(3)38-31-23)32(30)26(34)20-11-12-22(28(4,5)6)24(14-20)36-10/h11-14,18,21,25,33H,15-17H2,1-10H3/t21-,25-,30+/m1/s1
InChIKeyLZINMVKWLHIDPJ-UIQPELRASA-N
XLogP5.61
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (CID 58755149) is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2[C@@H](c3cc(C)on3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is LZINMVKWLHIDPJ-UIQPELRASA-N. The full InChI is InChI=1S/C30H44N2O6/c1-18(2)15-30(27(35)37-29(7,8)9)16-21(17-33)25(23-13-19(3)38-31-23)32(30)26(34)20-11-12-22(28(4,5)6)24(14-20)36-10/h11-14,18,21,25,33H,15-17H2,1-10H3/t21-,25-,30+/m1/s1.
What are the key properties of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58755149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).