1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone

C11H18ClNO2 — CID 11310807

IUPAC1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](CCCCl)ON2CCC[C@@H]12
InChIInChI=1S/C11H18ClNO2/c1-8(14)11-9-4-3-7-13(9)15-10(11)5-2-6-12/h9-11H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZSKRRAZCXDYZPN-AXFHLTTASA-N
MW231.72 g/mol
LogP1.99
Rot. Bonds4

About 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone

1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone (PubChem CID 11310807) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone
PubChem CID11310807
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](CCCCl)ON2CCC[C@@H]12
InChIInChI=1S/C11H18ClNO2/c1-8(14)11-9-4-3-7-13(9)15-10(11)5-2-6-12/h9-11H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZSKRRAZCXDYZPN-AXFHLTTASA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone?
The IUPAC name of 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone (CID 11310807) is 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone is CC(=O)[C@@H]1[C@@H](CCCCl)ON2CCC[C@@H]12.
What is the InChIKey of 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone?
The InChIKey is ZSKRRAZCXDYZPN-AXFHLTTASA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-8(14)11-9-4-3-7-13(9)15-10(11)5-2-6-12/h9-11H,2-7H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone?
1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone has a molecular weight of 231.72 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone is sourced from PubChem (CID 11310807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).