ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

C11H21NO2 — CID 171090200

IUPACethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1C[C@H]2C[C@H]2C1.CCOC=O
InChIInChI=1S/C8H15N.C3H6O2/c1-6(2)9-4-7-3-8(7)5-9;1-2-5-3-4/h6-8H,3-5H2,1-2H3;3H,2H2,1H3/t7-,8+;
InChIKeyDRHFBANNCUPMNZ-KVZVIFLMSA-N
MW199.29 g/mol
LogP1.53
Rot. Bonds3

About ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 171090200) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID171090200
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1C[C@H]2C[C@H]2C1.CCOC=O
InChIInChI=1S/C8H15N.C3H6O2/c1-6(2)9-4-7-3-8(7)5-9;1-2-5-3-4/h6-8H,3-5H2,1-2H3;3H,2H2,1H3/t7-,8+;
InChIKeyDRHFBANNCUPMNZ-KVZVIFLMSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 171090200) is ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)N1C[C@H]2C[C@H]2C1.CCOC=O.
What is the InChIKey of ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is DRHFBANNCUPMNZ-KVZVIFLMSA-N. The full InChI is InChI=1S/C8H15N.C3H6O2/c1-6(2)9-4-7-3-8(7)5-9;1-2-5-3-4/h6-8H,3-5H2,1-2H3;3H,2H2,1H3/t7-,8+;.
What are the key properties of ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 199.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 171090200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).