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

C7H10FNO4 — CID 141120691

IUPAC(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H]2OC[C@H](O)[C@H]21
InChIInChI=1S/C7H10FNO4/c8-3-1-9(7(11)12)5-4(10)2-13-6(3)5/h3-6,10H,1-2H2,(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeyPGKAZAFEVMKETP-UNTFVMJOSA-N
MW191.16 g/mol
LogP-0.55
Rot. Bonds

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

(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 141120691) has the molecular formula C7H10FNO4 and a molecular weight of 191.16 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-fluoro-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-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
PubChem CID141120691
Molecular FormulaC7H10FNO4
Molecular Weight191.16 g/mol
Exact Mass191.06
IUPAC Name(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H]2OC[C@H](O)[C@H]21
InChIInChI=1S/C7H10FNO4/c8-3-1-9(7(11)12)5-4(10)2-13-6(3)5/h3-6,10H,1-2H2,(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeyPGKAZAFEVMKETP-UNTFVMJOSA-N
XLogP-0.55
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,6S,6aS)-6-fluoro-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
(5R,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 76322098
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
6,6-difluoro-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrol-3-ol
CID 59807300
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-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
CID 59807349
6-Fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 67047423
6-(Difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67048778
6-Fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440345

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-fluoro-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-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid (CID 141120691) is (3R,3aR,6S,6aS)-6-fluoro-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-fluoro-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-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is O=C(O)N1C[C@H](F)[C@H]2OC[C@H](O)[C@H]21.
What is the InChIKey of (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is PGKAZAFEVMKETP-UNTFVMJOSA-N. The full InChI is InChI=1S/C7H10FNO4/c8-3-1-9(7(11)12)5-4(10)2-13-6(3)5/h3-6,10H,1-2H2,(H,11,12)/t3-,4-,5+,6+/m0/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid?
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 191.16 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 141120691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).