(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one

C15H19NO2 — CID 119058013

IUPAC(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one
SMILESCN1O[C@@H]2CCCC(=O)[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-16-12(10-11-6-3-2-4-7-11)15-13(17)8-5-9-14(15)18-16/h2-4,6-7,12,14-15H,5,8-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyALQXIMVNPRVWQA-CFVMTHIKSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds2

About (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one

(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one (PubChem CID 119058013) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one
PubChem CID119058013
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one
SMILESCN1O[C@@H]2CCCC(=O)[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-16-12(10-11-6-3-2-4-7-11)15-13(17)8-5-9-14(15)18-16/h2-4,6-7,12,14-15H,5,8-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyALQXIMVNPRVWQA-CFVMTHIKSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one?
The IUPAC name of (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one (CID 119058013) is (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one.
What is the SMILES notation for (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one?
The canonical SMILES for (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one is CN1O[C@@H]2CCCC(=O)[C@@H]2[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one?
The InChIKey is ALQXIMVNPRVWQA-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-12(10-11-6-3-2-4-7-11)15-13(17)8-5-9-14(15)18-16/h2-4,6-7,12,14-15H,5,8-10H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one?
(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one has a molecular weight of 245.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 119058013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).