(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde

C8H11NO3 — CID 59951925

IUPAC(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde
SMILESCN1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C8H11NO3/c1-9-3-7-5(6(9)4-10)2-8(11)12-7/h4-7H,2-3H2,1H3/t5-,6-,7+/m1/s1
InChIKeyQVUSZFBILNBVKR-QYNIQEEDSA-N
MW169.18 g/mol
LogP-0.57
Rot. Bonds1

About (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde

(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde (PubChem CID 59951925) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde
PubChem CID59951925
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde
SMILESCN1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C8H11NO3/c1-9-3-7-5(6(9)4-10)2-8(11)12-7/h4-7H,2-3H2,1H3/t5-,6-,7+/m1/s1
InChIKeyQVUSZFBILNBVKR-QYNIQEEDSA-N
XLogP-0.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 58654717
(3aR,5R,6aS)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 89135195
(4S)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 58058312
(3aS,4S,6aR)-4-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10419568
[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate
CID 59444807
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 102158850
(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331
(4R,5S)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940653
3-bromo-1-methylpyrrolidine-2-carbaldehyde
CID 174611637
5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130358900

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde?
The IUPAC name of (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde (CID 59951925) is (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde.
What is the SMILES notation for (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde?
The canonical SMILES for (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde is CN1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=O.
What is the InChIKey of (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde?
The InChIKey is QVUSZFBILNBVKR-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H11NO3/c1-9-3-7-5(6(9)4-10)2-8(11)12-7/h4-7H,2-3H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde?
(3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde has a molecular weight of 169.18 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carbaldehyde is sourced from PubChem (CID 59951925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).