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

C21H34N2O8 — CID 70899212

IUPACtert-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
SMILESCC1OC(C[C@@]2(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C2=O)O1
InChIInChI=1S/C21H34N2O8/c1-11(2)14-15(24)21(10-13-28-12(3)29-13,22-17(26)30-19(4,5)6)16(25)23(14)18(27)31-20(7,8)9/h11-14H,10H2,1-9H3,(H,22,26)/t12?,13?,14-,21-/m1/s1
InChIKeyVHVBXXWXDCBSOQ-DFALUPPYSA-N
MW442.51 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 70899212) has the molecular formula C21H34N2O8 and a molecular weight of 442.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70899212
Molecular FormulaC21H34N2O8
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Nametert-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
SMILESCC1OC(C[C@@]2(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C2=O)O1
InChIInChI=1S/C21H34N2O8/c1-11(2)14-15(24)21(10-13-28-12(3)29-13,22-17(26)30-19(4,5)6)16(25)23(14)18(27)31-20(7,8)9/h11-14H,10H2,1-9H3,(H,22,26)/t12?,13?,14-,21-/m1/s1
InChIKeyVHVBXXWXDCBSOQ-DFALUPPYSA-N
XLogP2.73
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 (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 (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
tert-butyl (2R,3R)-2-methyl-4-oxo-3-(trideuteriomethyl)azetidine-1-carboxylate
CID 58618366
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CID 10949759
tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate
CID 139074129
tert-butyl 4-[(2R)-1-hydroxypropan-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 154945211
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(C[C@@]2(NC(=O)OC(C)(C)C)C(=O)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C2=O)O1.
What is the InChIKey of 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?
The InChIKey is VHVBXXWXDCBSOQ-DFALUPPYSA-N. The full InChI is InChI=1S/C21H34N2O8/c1-11(2)14-15(24)21(10-13-28-12(3)29-13,22-17(26)30-19(4,5)6)16(25)23(14)18(27)31-20(7,8)9/h11-14H,10H2,1-9H3,(H,22,26)/t12?,13?,14-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70899212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).