(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C20H21NO3 — CID 23806222

IUPAC(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N32)cc1
InChIInChI=1S/C20H21NO3/c1-23-18-9-7-15(8-10-18)20-21-17(13-24-20)12-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16-17,20H,11-13H2,1H3/t16-,17+,20-/m1/s1
InChIKeyWYGIKHGCQWMKRZ-FUHIMQAGSA-N
MW323.39 g/mol
LogP3.18
Rot. Bonds4

About (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 23806222) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID23806222
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N32)cc1
InChIInChI=1S/C20H21NO3/c1-23-18-9-7-15(8-10-18)20-21-17(13-24-20)12-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16-17,20H,11-13H2,1H3/t16-,17+,20-/m1/s1
InChIKeyWYGIKHGCQWMKRZ-FUHIMQAGSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 23806222) is (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is COc1ccc([C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N32)cc1.
What is the InChIKey of (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is WYGIKHGCQWMKRZ-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-18-9-7-15(8-10-18)20-21-17(13-24-20)12-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16-17,20H,11-13H2,1H3/t16-,17+,20-/m1/s1.
What are the key properties of (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-benzyl-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 23806222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).