2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal

C10H15NO3 — CID 15316215

IUPAC2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C10H15NO3/c1-10(2,6-12)8-4-3-7-5-14-9(13)11(7)8/h6-8H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyALTWNCGARQPWKH-YUMQZZPRSA-N
MW197.23 g/mol
LogP1.19
Rot. Bonds2

About 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal

2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal (PubChem CID 15316215) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
PubChem CID15316215
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C10H15NO3/c1-10(2,6-12)8-4-3-7-5-14-9(13)11(7)8/h6-8H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyALTWNCGARQPWKH-YUMQZZPRSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.19
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

(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 15316437
methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
CID 15316438
2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
CID 102067686
(7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 102067688
methyl 2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
CID 102067689

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal?
The IUPAC name of 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal (CID 15316215) is 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal?
The canonical SMILES for 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal is CC(C)(C=O)[C@@H]1CC[C@H]2COC(=O)N21.
What is the InChIKey of 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal?
The InChIKey is ALTWNCGARQPWKH-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,6-12)8-4-3-7-5-14-9(13)11(7)8/h6-8H,3-5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal?
2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal has a molecular weight of 197.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal is sourced from PubChem (CID 15316215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).