tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C12H21NO4 — CID 58208599

IUPACtert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H21NO4/c1-7-5-13(11(15)17-12(2,3)4)9-8(14)6-16-10(7)9/h7-10,14H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyHEWPXHLUCVNFMT-UTINFBMNSA-N
MW243.30 g/mol
LogP1.00
Rot. Bonds

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

tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58208599) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58208599
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H21NO4/c1-7-5-13(11(15)17-12(2,3)4)9-8(14)6-16-10(7)9/h7-10,14H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyHEWPXHLUCVNFMT-UTINFBMNSA-N
XLogP1.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58208599) is tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is HEWPXHLUCVNFMT-UTINFBMNSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7-5-13(11(15)17-12(2,3)4)9-8(14)6-16-10(7)9/h7-10,14H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6R,6aR)-3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58208599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).