(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H24N2O4 — CID 97402742

IUPAC(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@H]32)c1
InChIInChI=1S/C19H24N2O4/c1-13-4-2-5-14(8-13)9-21-15-10-20(11-17(15)25-12-18(21)22)19(23)16-6-3-7-24-16/h2,4-5,8,15-17H,3,6-7,9-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyAXKPGKIBNBZQPQ-BRWVUGGUSA-N
MW344.41 g/mol
LogP1.11
Rot. Bonds3

About (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402742) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402742
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@H]32)c1
InChIInChI=1S/C19H24N2O4/c1-13-4-2-5-14(8-13)9-21-15-10-20(11-17(15)25-12-18(21)22)19(23)16-6-3-7-24-16/h2,4-5,8,15-17H,3,6-7,9-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyAXKPGKIBNBZQPQ-BRWVUGGUSA-N
XLogP1.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
3-methyl-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819733
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone
CID 125178800
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
CID 177029919
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402742) is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1cccc(CN2C(=O)CO[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@H]32)c1.
What is the InChIKey of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is AXKPGKIBNBZQPQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13-4-2-5-14(8-13)9-21-15-10-20(11-17(15)25-12-18(21)22)19(23)16-6-3-7-24-16/h2,4-5,8,15-17H,3,6-7,9-12H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 344.41 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).