(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde

C12H15NO3 — CID 132594744

IUPAC(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
SMILESCC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21
InChIInChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1
InChIKeyJIDALDBSXBQUJI-NSHDSACASA-N
MW221.26 g/mol
LogP1.94
Rot. Bonds3

About (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde

(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde (PubChem CID 132594744) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
PubChem CID132594744
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
SMILESCC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21
InChIInChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1
InChIKeyJIDALDBSXBQUJI-NSHDSACASA-N
XLogP1.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde?
The IUPAC name of (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde (CID 132594744) is (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde?
The canonical SMILES for (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde is CC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21.
What is the InChIKey of (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde?
The InChIKey is JIDALDBSXBQUJI-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde?
(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde is sourced from PubChem (CID 132594744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).