tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C14H25NO6 — CID 58149465

IUPACtert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](CO)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(17)15-6-9(7-16)10-11(15)14(18-4,19-5)8-20-10/h9-11,16H,6-8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyBBVPUOADGFDCHY-AXFHLTTASA-N
MW303.36 g/mol
LogP0.60
Rot. Bonds3

About tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 58149465) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID58149465
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](CO)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(17)15-6-9(7-16)10-11(15)14(18-4,19-5)8-20-10/h9-11,16H,6-8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyBBVPUOADGFDCHY-AXFHLTTASA-N
XLogP0.60
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 58149465) is tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2[C@H](CO)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is BBVPUOADGFDCHY-AXFHLTTASA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)21-12(17)15-6-9(7-16)10-11(15)14(18-4,19-5)8-20-10/h9-11,16H,6-8H2,1-5H3/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).