1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate

C14H21NO6S — CID 58492876

IUPAC1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC1OC(=O)CS1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(18)15-6-4-5-9(15)12(17)19-7-11-20-10(16)8-22-11/h9,11H,4-8H2,1-3H3
InChIKeyIBEOQSCPNWXSNV-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.55
Rot. Bonds3

About 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 58492876) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate
PubChem CID58492876
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC1OC(=O)CS1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(18)15-6-4-5-9(15)12(17)19-7-11-20-10(16)8-22-11/h9,11H,4-8H2,1-3H3
InChIKeyIBEOQSCPNWXSNV-UHFFFAOYSA-N
XLogP1.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 155769942
CID 155769942
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
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CID 22110921
hydroxy-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-oxophosphanium
CID 21305756
1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 102292701
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569477
2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 58426962
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate (CID 58492876) is 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OCC1OC(=O)CS1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is IBEOQSCPNWXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-14(2,3)21-13(18)15-6-4-5-9(15)12(17)19-7-11-20-10(16)8-22-11/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 331.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58492876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).