(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene

C12H21NO — CID 177010233

IUPAC(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene
SMILESCC(C)O[C@@H](C)[C@@H]1[C@H]2C=C[C@H]2CN1C
InChIInChI=1S/C12H21NO/c1-8(2)14-9(3)12-11-6-5-10(11)7-13(12)4/h5-6,8-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1
InChIKeyFJSWHJYMZIRYDK-FIQHERPVSA-N
MW195.31 g/mol
LogP1.92
Rot. Bonds3

About (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene

(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene (PubChem CID 177010233) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene.

Molecular Properties

Compound Name(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene
PubChem CID177010233
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene
SMILESCC(C)O[C@@H](C)[C@@H]1[C@H]2C=C[C@H]2CN1C
InChIInChI=1S/C12H21NO/c1-8(2)14-9(3)12-11-6-5-10(11)7-13(12)4/h5-6,8-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1
InChIKeyFJSWHJYMZIRYDK-FIQHERPVSA-N
XLogP1.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene?
The IUPAC name of (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene (CID 177010233) is (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene.
What is the SMILES notation for (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene?
The canonical SMILES for (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene is CC(C)O[C@@H](C)[C@@H]1[C@H]2C=C[C@H]2CN1C.
What is the InChIKey of (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene?
The InChIKey is FJSWHJYMZIRYDK-FIQHERPVSA-N. The full InChI is InChI=1S/C12H21NO/c1-8(2)14-9(3)12-11-6-5-10(11)7-13(12)4/h5-6,8-12H,7H2,1-4H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene?
(1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene has a molecular weight of 195.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-methyl-2-[(1S)-1-propan-2-yloxyethyl]-3-azabicyclo[3.2.0]hept-6-ene is sourced from PubChem (CID 177010233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).