(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane

C14H19NO — CID 124747563

IUPAC(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)N1Cc1ccccc1
InChIInChI=1S/C14H19NO/c1-10-8-13-14(16-13)11(2)15(10)9-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13+,14-/m1/s1
InChIKeySWOCKUQKQLZKFN-MHDGFBEUSA-N
MW217.31 g/mol
LogP2.44
Rot. Bonds2

About (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane

(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 124747563) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID124747563
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)N1Cc1ccccc1
InChIInChI=1S/C14H19NO/c1-10-8-13-14(16-13)11(2)15(10)9-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13+,14-/m1/s1
InChIKeySWOCKUQKQLZKFN-MHDGFBEUSA-N
XLogP2.44
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane with MolForge

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Related Compounds

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(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
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1-benzyl-4-methylazetidine-2-carbaldehyde
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CID 10869050
1-benzyl-2,6-dimethyl-4-(sulfanylmethyl)piperidin-3-ol
CID 130863871
tert-butyl N-(1-benzyl-2,4,6-trimethylpiperidin-3-yl)carbamate
CID 54593744
1-benzyl-2,4,6-trimethylpiperazine;ethane
CID 145145850
(2R,3S,5S)-4-benzyl-2,3-dimethyl-5-phenylmorpholine
CID 140974143
(2S,3S,5S,6R)-1-benzyl-2,5,6-trimethylpiperidin-3-amine
CID 95242096
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 118951753
2-[(2S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]ethanamine
CID 83488247

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 124747563) is (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane is C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)N1Cc1ccccc1.
What is the InChIKey of (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is SWOCKUQKQLZKFN-MHDGFBEUSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-8-13-14(16-13)11(2)15(10)9-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13+,14-/m1/s1.
What are the key properties of (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 217.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 124747563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).