1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid

C13H16N2O3 — CID 146458152

IUPAC1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)N1CC2CON(Cc3ccccc3)C2C1
InChIInChI=1S/C13H16N2O3/c16-13(17)14-7-11-9-18-15(12(11)8-14)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17)
InChIKeyRKZQMRQTPHXIMM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.41
Rot. Bonds2

About 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid

1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid (PubChem CID 146458152) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid
PubChem CID146458152
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid
SMILESO=C(O)N1CC2CON(Cc3ccccc3)C2C1
InChIInChI=1S/C13H16N2O3/c16-13(17)14-7-11-9-18-15(12(11)8-14)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17)
InChIKeyRKZQMRQTPHXIMM-UHFFFAOYSA-N
XLogP1.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,5R,7aR)-1-benzyl-5-methyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10014213
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 67928969
(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 10779068
6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123544710
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
CID 175210645
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66855801
(3S,4R)-3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66855799

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid (CID 146458152) is 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid is O=C(O)N1CC2CON(Cc3ccccc3)C2C1.
What is the InChIKey of 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid?
The InChIKey is RKZQMRQTPHXIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13(17)14-7-11-9-18-15(12(11)8-14)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17).
What are the key properties of 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid?
1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid is sourced from PubChem (CID 146458152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).