tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate

C22H36N2O6 — CID 102027122

IUPACtert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)=CCC1(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H36N2O6/c1-13(2)11-12-22(23-18(27)29-20(5,6)7)16(25)15(14(3)4)24(17(22)26)19(28)30-21(8,9)10/h11,14-15H,12H2,1-10H3,(H,23,27)/t15-,22?/m1/s1
InChIKeyRTPPIQJKSGOJLH-JGHKVMFLSA-N
MW424.54 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 102027122) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID102027122
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Nametert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)=CCC1(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H36N2O6/c1-13(2)11-12-22(23-18(27)29-20(5,6)7)16(25)15(14(3)4)24(17(22)26)19(28)30-21(8,9)10/h11,14-15H,12H2,1-10H3,(H,23,27)/t15-,22?/m1/s1
InChIKeyRTPPIQJKSGOJLH-JGHKVMFLSA-N
XLogP3.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate (CID 102027122) is tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate is CC(C)=CCC1(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is RTPPIQJKSGOJLH-JGHKVMFLSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-13(2)11-12-22(23-18(27)29-20(5,6)7)16(25)15(14(3)4)24(17(22)26)19(28)30-21(8,9)10/h11,14-15H,12H2,1-10H3,(H,23,27)/t15-,22?/m1/s1.
What are the key properties of tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102027122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).