(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one

C12H19NO — CID 59985944

IUPAC(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)[C@H](C(C)C)[C@H]2[C@H]1C
InChIInChI=1S/C12H19NO/c1-6(2)10-11-8(4)7(3)9(5)13(11)12(10)14/h6,8,10-11H,1-5H3/t8-,10+,11+/m0/s1
InChIKeyFEBWKMMFSGJVPR-JMJZKYOTSA-N
MW193.29 g/mol
LogP2.41
Rot. Bonds1

About (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one

(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59985944) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59985944
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)[C@H](C(C)C)[C@H]2[C@H]1C
InChIInChI=1S/C12H19NO/c1-6(2)10-11-8(4)7(3)9(5)13(11)12(10)14/h6,8,10-11H,1-5H3/t8-,10+,11+/m0/s1
InChIKeyFEBWKMMFSGJVPR-JMJZKYOTSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59985944) is (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one is CC1=C(C)N2C(=O)[C@H](C(C)C)[C@H]2[C@H]1C.
What is the InChIKey of (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is FEBWKMMFSGJVPR-JMJZKYOTSA-N. The full InChI is InChI=1S/C12H19NO/c1-6(2)10-11-8(4)7(3)9(5)13(11)12(10)14/h6,8,10-11H,1-5H3/t8-,10+,11+/m0/s1.
What are the key properties of (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one?
(4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 193.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-2,3,4-trimethyl-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59985944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).