3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione

C14H15NO3 — CID 89439989

IUPAC3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
SMILESO=C1CCC2OC(=O)N(Cc3ccccc3)C2C1
InChIInChI=1S/C14H15NO3/c16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
InChIKeyMQMDFMBOOJKPCY-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.13
Rot. Bonds2

About 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione

3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione (PubChem CID 89439989) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione.

Molecular Properties

Compound Name3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
PubChem CID89439989
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
SMILESO=C1CCC2OC(=O)N(Cc3ccccc3)C2C1
InChIInChI=1S/C14H15NO3/c16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
InChIKeyMQMDFMBOOJKPCY-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 10713313
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
1-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007169
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
(4S,5S)-3-benzyl-4-phenyl-5-[(Z)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 6871923
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione?
The IUPAC name of 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione (CID 89439989) is 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione.
What is the SMILES notation for 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione?
The canonical SMILES for 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione is O=C1CCC2OC(=O)N(Cc3ccccc3)C2C1.
What is the InChIKey of 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione?
The InChIKey is MQMDFMBOOJKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-11-6-7-13-12(8-11)15(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,12-13H,6-9H2.
What are the key properties of 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione?
3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione has a molecular weight of 245.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione is sourced from PubChem (CID 89439989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).