(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde

C12H12N2O2 — CID 102076200

IUPAC(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde
SMILESO=CN1CC2CON=C2[C@@H]1c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-8-14-6-10-7-16-13-11(10)12(14)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2/t10?,12-/m0/s1
InChIKeyFZDTXDJSGQTGLY-KFJBMODSSA-N
MW216.24 g/mol
LogP1.20
Rot. Bonds2

About (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde

(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde (PubChem CID 102076200) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde.

Molecular Properties

Compound Name(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde
PubChem CID102076200
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde
SMILESO=CN1CC2CON=C2[C@@H]1c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-8-14-6-10-7-16-13-11(10)12(14)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2/t10?,12-/m0/s1
InChIKeyFZDTXDJSGQTGLY-KFJBMODSSA-N
XLogP1.20
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 101413354
2-phenylazetidine-1-carbaldehyde
CID 172843566
(3aR,4S,6S)-4,6-diphenyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole
CID 10333086
(3aR,6S)-6-(2-phenylethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
CID 10889290
(3aR,4R,6R)-6-phenyl-4-prop-2-enyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole
CID 10443802
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
4-methyl-3-phenylpiperazine-1-carbaldehyde
CID 175202957
5-phenyl-1,3,2-dioxathiane 2,2-dioxide
CID 54003491
(1S,3S,11S,12R,15R)-11,15-diphenyl-5,10,14-trioxa-6,9-diazatetracyclo[7.6.0.01,12.03,7]pentadec-6-en-8-one
CID 10690929
4-phenyl-2-propan-2-ylpiperidine-1-carbaldehyde
CID 76543536
4-phenyl-2-propylazepane-1-carbaldehyde
CID 87562749

Frequently Asked Questions

What is the IUPAC name of (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde?
The IUPAC name of (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde (CID 102076200) is (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde.
What is the SMILES notation for (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde?
The canonical SMILES for (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde is O=CN1CC2CON=C2[C@@H]1c1ccccc1.
What is the InChIKey of (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde?
The InChIKey is FZDTXDJSGQTGLY-KFJBMODSSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-8-14-6-10-7-16-13-11(10)12(14)9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2/t10?,12-/m0/s1.
What are the key properties of (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde?
(6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-phenyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole-5-carbaldehyde is sourced from PubChem (CID 102076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).