(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C18H21NO2 — CID 54513146

IUPAC(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(C2C=CCCC2)C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C18H21NO2/c20-17-16(13-7-3-1-4-8-13)11-15-12-21-18(19(15)17)14-9-5-2-6-10-14/h2-3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2/t13?,15-,16?,18+/m0/s1
InChIKeyYKOCZBVPBAFXMG-CXBLAEQGSA-N
MW283.37 g/mol
LogP3.29
Rot. Bonds2

About (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 54513146) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID54513146
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(C2C=CCCC2)C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C18H21NO2/c20-17-16(13-7-3-1-4-8-13)11-15-12-21-18(19(15)17)14-9-5-2-6-10-14/h2-3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2/t13?,15-,16?,18+/m0/s1
InChIKeyYKOCZBVPBAFXMG-CXBLAEQGSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 54513146) is (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1C(C2C=CCCC2)C[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YKOCZBVPBAFXMG-CXBLAEQGSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17-16(13-7-3-1-4-8-13)11-15-12-21-18(19(15)17)14-9-5-2-6-10-14/h2-3,5-7,9-10,13,15-16,18H,1,4,8,11-12H2/t13?,15-,16?,18+/m0/s1.
What are the key properties of (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 283.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-cyclohex-2-en-1-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 54513146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).