(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C10H16N4O2 — CID 118414256

IUPAC(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1C(N=[N+]=[N-])C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C10H16N4O2/c1-4-6-7-5-16-10(2,3)14(7)9(15)8(6)12-13-11/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1
InChIKeySSZUXYPIEKRWTO-KJFJCRTCSA-N
MW224.26 g/mol
LogP1.67
Rot. Bonds2

About (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414256) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414256
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1C(N=[N+]=[N-])C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C10H16N4O2/c1-4-6-7-5-16-10(2,3)14(7)9(15)8(6)12-13-11/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1
InChIKeySSZUXYPIEKRWTO-KJFJCRTCSA-N
XLogP1.67
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414256) is (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC[C@@H]1C(N=[N+]=[N-])C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is SSZUXYPIEKRWTO-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-4-6-7-5-16-10(2,3)14(7)9(15)8(6)12-13-11/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1.
What are the key properties of (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 224.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).