(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene

C11H17NO2 — CID 154717493

IUPAC(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene
SMILESCCC(CC)C1=NO[C@@H]2[C@@H]3O[C@@H]3C[C@H]12
InChIInChI=1S/C11H17NO2/c1-3-6(4-2)9-7-5-8-11(13-8)10(7)14-12-9/h6-8,10-11H,3-5H2,1-2H3/t7-,8-,10+,11-/m1/s1
InChIKeyPIYPAVITAIFZLX-DEKFOEGESA-N
MW195.26 g/mol
LogP1.96
Rot. Bonds3

About (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene

(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene (PubChem CID 154717493) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene.

Molecular Properties

Compound Name(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene
PubChem CID154717493
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene
SMILESCCC(CC)C1=NO[C@@H]2[C@@H]3O[C@@H]3C[C@H]12
InChIInChI=1S/C11H17NO2/c1-3-6(4-2)9-7-5-8-11(13-8)10(7)14-12-9/h6-8,10-11H,3-5H2,1-2H3/t7-,8-,10+,11-/m1/s1
InChIKeyPIYPAVITAIFZLX-DEKFOEGESA-N
XLogP1.96
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (3aR,6S)-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 147308441
(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 118067413
methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 10522092
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 20586438
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
CID 88956071
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one
CID 10678634
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
(1S,2R,6S)-2-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene
CID 141008851
(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
CID 162902554
2-pentan-3-yloxirane
CID 22563957

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene?
The IUPAC name of (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene (CID 154717493) is (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene.
What is the SMILES notation for (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene?
The canonical SMILES for (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene is CCC(CC)C1=NO[C@@H]2[C@@H]3O[C@@H]3C[C@H]12.
What is the InChIKey of (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene?
The InChIKey is PIYPAVITAIFZLX-DEKFOEGESA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-6(4-2)9-7-5-8-11(13-8)10(7)14-12-9/h6-8,10-11H,3-5H2,1-2H3/t7-,8-,10+,11-/m1/s1.
What are the key properties of (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene?
(1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene has a molecular weight of 195.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R)-7-pentan-3-yl-3,9-dioxa-8-azatricyclo[4.3.0.02,4]non-7-ene is sourced from PubChem (CID 154717493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).