tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C13H23NO4 — CID 170771473

IUPACtert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCO)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-9(4-6-15)8-11-10(14)5-7-17-11/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyHRSGMIRLQSLLBV-VWYCJHECSA-N
MW257.33 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 170771473) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID170771473
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCO)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-9(4-6-15)8-11-10(14)5-7-17-11/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyHRSGMIRLQSLLBV-VWYCJHECSA-N
XLogP1.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate
CID 141310875
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170939015
tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937686
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 170771473) is tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1[C@H](CCO)C[C@@H]2OCC[C@@H]21.
What is the InChIKey of tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is HRSGMIRLQSLLBV-VWYCJHECSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-9(4-6-15)8-11-10(14)5-7-17-11/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 170771473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).