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

C20H32N2O6 — CID 23655842

IUPACtert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H32N2O6/c1-10-11-20(21-16(25)27-18(4,5)6)14(23)13(12(2)3)22(15(20)24)17(26)28-19(7,8)9/h10,12-13H,1,11H2,2-9H3,(H,21,25)/t13-,20-/m1/s1
InChIKeyAEOJLRXUPSJIBP-ZUOKHONESA-N
MW396.48 g/mol
LogP3.20
Rot. Bonds4

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

tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 23655842) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID23655842
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nametert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H32N2O6/c1-10-11-20(21-16(25)27-18(4,5)6)14(23)13(12(2)3)22(15(20)24)17(26)28-19(7,8)9/h10,12-13H,1,11H2,2-9H3,(H,21,25)/t13-,20-/m1/s1
InChIKeyAEOJLRXUPSJIBP-ZUOKHONESA-N
XLogP3.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.20
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 (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 102027122
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
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
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 N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
tert-butyl N-[(1S,2R)-2-[(2R)-1-hydroxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 10956996
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@]1(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 (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is AEOJLRXUPSJIBP-ZUOKHONESA-N. The full InChI is InChI=1S/C20H32N2O6/c1-10-11-20(21-16(25)27-18(4,5)6)14(23)13(12(2)3)22(15(20)24)17(26)28-19(7,8)9/h10,12-13H,1,11H2,2-9H3,(H,21,25)/t13-,20-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23655842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).