(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione

C14H17N3O3 — CID 166710503

IUPAC(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione
SMILESO=C1N[C@@H]2C(NCc3ccccc3)COC[C@H]2NC1=O
InChIInChI=1S/C14H17N3O3/c18-13-14(19)17-12-10(7-20-8-11(12)16-13)15-6-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2,(H,16,18)(H,17,19)/t10?,11-,12-/m1/s1
InChIKeyUGDWBIJZKFEXNR-PQDIPPBSSA-N
MW275.31 g/mol
LogP-0.84
Rot. Bonds3

About (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione

(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione (PubChem CID 166710503) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione
PubChem CID166710503
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione
SMILESO=C1N[C@@H]2C(NCc3ccccc3)COC[C@H]2NC1=O
InChIInChI=1S/C14H17N3O3/c18-13-14(19)17-12-10(7-20-8-11(12)16-13)15-6-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2,(H,16,18)(H,17,19)/t10?,11-,12-/m1/s1
InChIKeyUGDWBIJZKFEXNR-PQDIPPBSSA-N
XLogP-0.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione?
The IUPAC name of (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione (CID 166710503) is (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione.
What is the SMILES notation for (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione?
The canonical SMILES for (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione is O=C1N[C@@H]2C(NCc3ccccc3)COC[C@H]2NC1=O.
What is the InChIKey of (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione?
The InChIKey is UGDWBIJZKFEXNR-PQDIPPBSSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13-14(19)17-12-10(7-20-8-11(12)16-13)15-6-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2,(H,16,18)(H,17,19)/t10?,11-,12-/m1/s1.
What are the key properties of (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione?
(4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione has a molecular weight of 275.31 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8-(benzylamino)-4,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b]pyrazine-2,3-dione is sourced from PubChem (CID 166710503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).