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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Related Compounds

tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 23655842
tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 68746289
tert-butyl (3R,5R)-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 70899212
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate
CID 69042452
tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 10949759
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
CID 134242401
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid
CID 175904575

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).