[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate

C14H15NO3 — CID 177154749

IUPAC[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
SMILESCN1CC2(COC(=O)c3ccccc3)C[C@@H]2C1=O
InChIInChI=1S/C14H15NO3/c1-15-8-14(7-11(14)12(15)16)9-18-13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-,14?/m1/s1
InChIKeyCFEGDQYCGFYGFH-YNODCEANSA-N
MW245.28 g/mol
LogP1.32
Rot. Bonds3

About [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate

[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate (PubChem CID 177154749) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
PubChem CID177154749
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
SMILESCN1CC2(COC(=O)c3ccccc3)C[C@@H]2C1=O
InChIInChI=1S/C14H15NO3/c1-15-8-14(7-11(14)12(15)16)9-18-13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-,14?/m1/s1
InChIKeyCFEGDQYCGFYGFH-YNODCEANSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(1-methylcyclopropyl) benzoate
CID 14416714
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate?
The IUPAC name of [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate (CID 177154749) is [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate.
What is the SMILES notation for [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate?
The canonical SMILES for [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate is CN1CC2(COC(=O)c3ccccc3)C[C@@H]2C1=O.
What is the InChIKey of [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate?
The InChIKey is CFEGDQYCGFYGFH-YNODCEANSA-N. The full InChI is InChI=1S/C14H15NO3/c1-15-8-14(7-11(14)12(15)16)9-18-13(17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-,14?/m1/s1.
What are the key properties of [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate?
[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate has a molecular weight of 245.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate is sourced from PubChem (CID 177154749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).