(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H17ClN2O2 — CID 56775091

IUPAC(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21
InChIInChI=1S/C14H17ClN2O2/c1-16-12-7-17(8-13(12)19-9-14(16)18)6-10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyWFGQDLHTJQQDOY-OLZOCXBDSA-N
MW280.75 g/mol
LogP1.38
Rot. Bonds2

About (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775091) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775091
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21
InChIInChI=1S/C14H17ClN2O2/c1-16-12-7-17(8-13(12)19-9-14(16)18)6-10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyWFGQDLHTJQQDOY-OLZOCXBDSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-({1-[(4-Chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-YL}methyl)-2-methoxyacetamide
CID 91920949
(4aR,7aS)-4-(2-methoxyethyl)-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775116
US10927128, Example 72
CID 135374669
US10927128, Example 73
CID 135374757
1-[4-[1-[(4-Chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethoxyethanone
CID 45226715
(4aR,7aS)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
2-[(4aR,7aS)-6-benzyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775355
2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775358
2-[(2-Chlorophenyl)methyl-cyclopentylamino]-1-(2-methylmorpholin-4-yl)ethanone
CID 56800439
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508906
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508911

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775091) is (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WFGQDLHTJQQDOY-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-16-12-7-17(8-13(12)19-9-14(16)18)6-10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 280.75 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-chlorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).