(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C17H23FN2O2 — CID 133134023

IUPAC(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)CN1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-12(2)9-19-10-15-16(11-19)22-17(21)20(15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyDUWHUNFVMSOTBJ-CVEARBPZSA-N
MW306.38 g/mol
LogP2.53
Rot. Bonds5

About (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133134023) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133134023
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)CN1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-12(2)9-19-10-15-16(11-19)22-17(21)20(15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyDUWHUNFVMSOTBJ-CVEARBPZSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133134023) is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CC(C)CN1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is DUWHUNFVMSOTBJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-12(2)9-19-10-15-16(11-19)22-17(21)20(15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 306.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133134023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).