(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C14H17NO2 — CID 10561501

IUPAC(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@H]1C[C@H](Cc2ccccc2)N2C(=O)OC[C@@H]12
InChIInChI=1S/C14H17NO2/c1-10-7-12(8-11-5-3-2-4-6-11)15-13(10)9-17-14(15)16/h2-6,10,12-13H,7-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyVNIWALLDBGWYKV-UHTWSYAYSA-N
MW231.30 g/mol
LogP2.46
Rot. Bonds2

About (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 10561501) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID10561501
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@H]1C[C@H](Cc2ccccc2)N2C(=O)OC[C@@H]12
InChIInChI=1S/C14H17NO2/c1-10-7-12(8-11-5-3-2-4-6-11)15-13(10)9-17-14(15)16/h2-6,10,12-13H,7-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyVNIWALLDBGWYKV-UHTWSYAYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 10561501) is (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is C[C@H]1C[C@H](Cc2ccccc2)N2C(=O)OC[C@@H]12.
What is the InChIKey of (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is VNIWALLDBGWYKV-UHTWSYAYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-7-12(8-11-5-3-2-4-6-11)15-13(10)9-17-14(15)16/h2-6,10,12-13H,7-9H2,1H3/t10-,12+,13-/m0/s1.
What are the key properties of (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 10561501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).