1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate

C14H23NO5 — CID 143043249

IUPAC1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-10(6-5-9-16)7-8-11(15)12(17)19-4/h9-11H,5-8H2,1-4H3
InChIKeyJBKWFEMWIFMTNG-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.91
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 143043249) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID143043249
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-10(6-5-9-16)7-8-11(15)12(17)19-4/h9-11H,5-8H2,1-4H3
InChIKeyJBKWFEMWIFMTNG-UHFFFAOYSA-N
XLogP1.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 58159037
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate (CID 143043249) is 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CCC(CCC=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JBKWFEMWIFMTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-10(6-5-9-16)7-8-11(15)12(17)19-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 143043249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).