methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate

C18H23NO3 — CID 160813755

IUPACmethyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CC3CC3CN2)cc1
InChIInChI=1S/C18H23NO3/c1-11(12-3-5-13(6-4-12)18(21)22-2)7-17(20)16-9-14-8-15(14)10-19-16/h3-6,11,14-16,19H,7-10H2,1-2H3/t11-,14?,15?,16-/m1/s1
InChIKeySEQDLYGTSDIXRR-JGVXXWTJSA-N
MW301.39 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate

methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate (PubChem CID 160813755) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate
PubChem CID160813755
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CC3CC3CN2)cc1
InChIInChI=1S/C18H23NO3/c1-11(12-3-5-13(6-4-12)18(21)22-2)7-17(20)16-9-14-8-15(14)10-19-16/h3-6,11,14-16,19H,7-10H2,1-2H3/t11-,14?,15?,16-/m1/s1
InChIKeySEQDLYGTSDIXRR-JGVXXWTJSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate (CID 160813755) is methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate is COC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CC3CC3CN2)cc1.
What is the InChIKey of methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate?
The InChIKey is SEQDLYGTSDIXRR-JGVXXWTJSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11(12-3-5-13(6-4-12)18(21)22-2)7-17(20)16-9-14-8-15(14)10-19-16/h3-6,11,14-16,19H,7-10H2,1-2H3/t11-,14?,15?,16-/m1/s1.
What are the key properties of methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate?
methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate has a molecular weight of 301.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate is sourced from PubChem (CID 160813755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).