3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

C13H16N2O2 — CID 115007131

IUPAC3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccccc1CN1C(=O)OC2CNCC21
InChIInChI=1S/C13H16N2O2/c1-9-4-2-3-5-10(9)8-15-11-6-14-7-12(11)17-13(15)16/h2-5,11-12,14H,6-8H2,1H3
InChIKeyWHJJDGNRUZWRHF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.29
Rot. Bonds2

About 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 115007131) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID115007131
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccccc1CN1C(=O)OC2CNCC21
InChIInChI=1S/C13H16N2O2/c1-9-4-2-3-5-10(9)8-15-11-6-14-7-12(11)17-13(15)16/h2-5,11-12,14H,6-8H2,1H3
InChIKeyWHJJDGNRUZWRHF-UHFFFAOYSA-N
XLogP1.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007163
1-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007161
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 155875079
3,3-diethyl-6-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64887687
1-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007168
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655
4-methyl-3-[(2-methylphenyl)methyl]-4-piperidin-4-yl-1,3-oxazolidin-2-one
CID 115064180
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42566146
1-[(2-methylphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 64879688
3-[(2-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 82098641
6-tert-butyl-3-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64874333

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 115007131) is 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is Cc1ccccc1CN1C(=O)OC2CNCC21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is WHJJDGNRUZWRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-2-3-5-10(9)8-15-11-6-14-7-12(11)17-13(15)16/h2-5,11-12,14H,6-8H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 115007131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).