(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one

C17H19NO3 — CID 10541126

IUPAC(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1(C)OC(=O)[C@@]2(C)N[C@]1(C)C=C2C(=O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-15(2)16(3)10-12(17(4,18-16)14(20)21-15)13(19)11-8-6-5-7-9-11/h5-10,18H,1-4H3/t16-,17+/m1/s1
InChIKeyRSHICDUSCSVIAP-SJORKVTESA-N
MW285.34 g/mol
LogP2.25
Rot. Bonds2

About (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one

(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 10541126) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one
PubChem CID10541126
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1(C)OC(=O)[C@@]2(C)N[C@]1(C)C=C2C(=O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-15(2)16(3)10-12(17(4,18-16)14(20)21-15)13(19)11-8-6-5-7-9-11/h5-10,18H,1-4H3/t16-,17+/m1/s1
InChIKeyRSHICDUSCSVIAP-SJORKVTESA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one (CID 10541126) is (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one is CC1(C)OC(=O)[C@@]2(C)N[C@]1(C)C=C2C(=O)c1ccccc1.
What is the InChIKey of (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is RSHICDUSCSVIAP-SJORKVTESA-N. The full InChI is InChI=1S/C17H19NO3/c1-15(2)16(3)10-12(17(4,18-16)14(20)21-15)13(19)11-8-6-5-7-9-11/h5-10,18H,1-4H3/t16-,17+/m1/s1.
What are the key properties of (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one?
(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 285.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 10541126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).