(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

C18H24N2O2 — CID 91194660

IUPAC(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESC[C@@H]1CNC[C@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-13-10-19-12-18(15-8-5-9-15)16(13)22-17(21)20(18)11-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,19H,5,8-12H2,1H3/t13-,16-,18+/m1/s1
InChIKeyUISNLVCRNTWIQS-QBIMZIAESA-N
MW300.40 g/mol
LogP2.79
Rot. Bonds3

About (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 91194660) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID91194660
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESC[C@@H]1CNC[C@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-13-10-19-12-18(15-8-5-9-15)16(13)22-17(21)20(18)11-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,19H,5,8-12H2,1H3/t13-,16-,18+/m1/s1
InChIKeyUISNLVCRNTWIQS-QBIMZIAESA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

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(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 91194660) is (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is C[C@@H]1CNC[C@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is UISNLVCRNTWIQS-QBIMZIAESA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-10-19-12-18(15-8-5-9-15)16(13)22-17(21)20(18)11-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,19H,5,8-12H2,1H3/t13-,16-,18+/m1/s1.
What are the key properties of (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 300.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 91194660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).