2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde

C14H17NO2 — CID 10728230

IUPAC2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
SMILESO=CC[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H17NO2/c16-9-8-12-6-7-14-15(12)13(10-17-14)11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2/t12-,13+,14+/m1/s1
InChIKeyDKWMJKVUQDWIFG-RDBSUJKOSA-N
MW231.30 g/mol
LogP2.14
Rot. Bonds3

About 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde

2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde (PubChem CID 10728230) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
PubChem CID10728230
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
SMILESO=CC[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C14H17NO2/c16-9-8-12-6-7-14-15(12)13(10-17-14)11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2/t12-,13+,14+/m1/s1
InChIKeyDKWMJKVUQDWIFG-RDBSUJKOSA-N
XLogP2.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.14
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

3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
3-phenyl-5-(2-phenylethyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 4304756
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
(3S,8aR)-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16724684
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(3R,6R,8aS)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102383128
(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 7072320
2-phenylazetidine-1-carbaldehyde
CID 172843566
(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11347768

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde?
The IUPAC name of 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde (CID 10728230) is 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde is O=CC[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde?
The InChIKey is DKWMJKVUQDWIFG-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H17NO2/c16-9-8-12-6-7-14-15(12)13(10-17-14)11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2/t12-,13+,14+/m1/s1.
What are the key properties of 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde?
2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde is sourced from PubChem (CID 10728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).