(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde

C11H14N2O3 — CID 82375648

IUPAC(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde
SMILESCC[C@H](C)[C@@H]1Nc2oc(C=O)cc2NC1=O
InChIInChI=1S/C11H14N2O3/c1-3-6(2)9-10(15)12-8-4-7(5-14)16-11(8)13-9/h4-6,9,13H,3H2,1-2H3,(H,12,15)/t6-,9-/m0/s1
InChIKeyPGSDJMHDVDBBNZ-RCOVLWMOSA-N
MW222.24 g/mol
LogP1.87
Rot. Bonds3

About (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde

(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde (PubChem CID 82375648) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde
PubChem CID82375648
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde
SMILESCC[C@H](C)[C@@H]1Nc2oc(C=O)cc2NC1=O
InChIInChI=1S/C11H14N2O3/c1-3-6(2)9-10(15)12-8-4-7(5-14)16-11(8)13-9/h4-6,9,13H,3H2,1-2H3,(H,12,15)/t6-,9-/m0/s1
InChIKeyPGSDJMHDVDBBNZ-RCOVLWMOSA-N
XLogP1.87
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde (CID 82375648) is (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde is CC[C@H](C)[C@@H]1Nc2oc(C=O)cc2NC1=O.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde?
The InChIKey is PGSDJMHDVDBBNZ-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-6(2)9-10(15)12-8-4-7(5-14)16-11(8)13-9/h4-6,9,13H,3H2,1-2H3,(H,12,15)/t6-,9-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde?
(3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-furo[2,3-b]pyrazine-6-carbaldehyde is sourced from PubChem (CID 82375648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).