(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H21ClN2O3 — CID 110139822

IUPAC(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C16H21ClN2O3/c1-21-7-6-19-14-9-18(10-15(14)22-11-16(19)20)8-12-4-2-3-5-13(12)17/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyFTBSTOVNTFEJAJ-GJZGRUSLSA-N
MW324.81 g/mol
LogP1.40
Rot. Bonds5

About (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139822) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139822
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C16H21ClN2O3/c1-21-7-6-19-14-9-18(10-15(14)22-11-16(19)20)8-12-4-2-3-5-13(12)17/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyFTBSTOVNTFEJAJ-GJZGRUSLSA-N
XLogP1.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-4-(2-methoxyethyl)-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775116
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
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059
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)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402751
(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 (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139822) is (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(Cc3ccccc3Cl)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FTBSTOVNTFEJAJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-21-7-6-19-14-9-18(10-15(14)22-11-16(19)20)8-12-4-2-3-5-13(12)17/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 324.81 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).