(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one

C14H16N4O2 — CID 139795725

IUPAC(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
SMILESCC1C[C@H]2[C@@H](O1)[C@@H](N=[N+]=[N-])C(=O)N2Cc1ccccc1
InChIInChI=1S/C14H16N4O2/c1-9-7-11-13(20-9)12(16-17-15)14(19)18(11)8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11-,12+,13+/m0/s1
InChIKeyPLMQDEJRQIMEGO-HGDNVOPISA-N
MW272.31 g/mol
LogP2.25
Rot. Bonds3

About (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one (PubChem CID 139795725) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
PubChem CID139795725
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one
SMILESCC1C[C@H]2[C@@H](O1)[C@@H](N=[N+]=[N-])C(=O)N2Cc1ccccc1
InChIInChI=1S/C14H16N4O2/c1-9-7-11-13(20-9)12(16-17-15)14(19)18(11)8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11-,12+,13+/m0/s1
InChIKeyPLMQDEJRQIMEGO-HGDNVOPISA-N
XLogP2.25
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
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(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
CID 44519573
5-amino-3-benzyl-4-(5-methyloxolan-2-yl)-4H-imidazol-2-one
CID 82838803
(3R,5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-hydroxypyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one (CID 139795725) is (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one is CC1C[C@H]2[C@@H](O1)[C@@H](N=[N+]=[N-])C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
The InChIKey is PLMQDEJRQIMEGO-HGDNVOPISA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-7-11-13(20-9)12(16-17-15)14(19)18(11)8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9?,11-,12+,13+/m0/s1.
What are the key properties of (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one has a molecular weight of 272.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-azido-4-benzyl-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 139795725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).