tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C13H21NO5 — CID 72698658

IUPACtert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(15)8-11(16)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyADZQYUXPYBJCAO-VIFPVBQESA-N
MW271.31 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 72698658) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID72698658
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(15)8-11(16)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyADZQYUXPYBJCAO-VIFPVBQESA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 50742311
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2S)-2-[2-(cyclopropylamino)acetyl]pyrrolidine-1-carboxylate
CID 18606692
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142730493
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 72698658) is tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is COC(=O)CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is ADZQYUXPYBJCAO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-7-5-6-9(14)10(15)8-11(16)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 72698658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).