(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one

C14H17NO — CID 14190975

IUPAC(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@H]2CCCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H17NO/c16-14-12-8-4-5-9-13(12)15(14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyNFHZVDNEXHAYOQ-QWHCGFSZSA-N
MW215.30 g/mol
LogP2.59
Rot. Bonds2

About (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one

(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one (PubChem CID 14190975) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
PubChem CID14190975
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@H]2CCCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H17NO/c16-14-12-8-4-5-9-13(12)15(14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyNFHZVDNEXHAYOQ-QWHCGFSZSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one (CID 14190975) is (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one is O=C1[C@H]2CCCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one?
The InChIKey is NFHZVDNEXHAYOQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO/c16-14-12-8-4-5-9-13(12)15(14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one?
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one has a molecular weight of 215.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 14190975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).