(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid

C9H15NO5 — CID 141447931

IUPAC(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C9H15NO5/c1-2-14-6-3-10(9(12)13)7-5(11)4-15-8(6)7/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+,8+/m0/s1
InChIKeyDXFBYNJLLMKDKB-RULNZFCNSA-N
MW217.22 g/mol
LogP-0.49
Rot. Bonds2

About (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid

(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 141447931) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
PubChem CID141447931
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C9H15NO5/c1-2-14-6-3-10(9(12)13)7-5(11)4-15-8(6)7/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+,8+/m0/s1
InChIKeyDXFBYNJLLMKDKB-RULNZFCNSA-N
XLogP-0.49
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid with MolForge

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Related Compounds

(6S,7S,7aR)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 25209244
(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 68629408
(6R,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 89082579
tert-butyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256945
tert-butyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59145548
tert-butyl (3R,3aR,6R,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807347
6-Fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 67047423
6-Fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440345
tert-butyl (6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 69194069
(6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 69572159
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 141120691
tert-butyl (3R,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 149277809

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (CID 141447931) is (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is CCO[C@H]1CN(C(=O)O)[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is DXFBYNJLLMKDKB-RULNZFCNSA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-14-6-3-10(9(12)13)7-5(11)4-15-8(6)7/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 141447931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).