ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate

C11H17NO2 — CID 138718030

IUPACethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CN2CCC1C2
InChIInChI=1S/C11H17NO2/c1-3-14-11(13)8(2)10-7-12-5-4-9(10)6-12/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyHVONCEMMYOMMCK-AXDSSHIGSA-N
MW195.26 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate

ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate (PubChem CID 138718030) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
PubChem CID138718030
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CN2CCC1C2
InChIInChI=1S/C11H17NO2/c1-3-14-11(13)8(2)10-7-12-5-4-9(10)6-12/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyHVONCEMMYOMMCK-AXDSSHIGSA-N
XLogP1.06
TPSA29.54 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 ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
2-amino-1-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]ethanone
CID 131859028
3-ethoxy-1-azabicyclo[2.2.1]heptane
CID 19848684
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 151513288
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
ethyl 1-azabicyclo[3.2.1]octane-3-carboxylate
CID 59291480
ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate
CID 175088425
ethyl 2-(2-adamantyl)prop-2-enoate
CID 66912559
1-azabicyclo[2.2.2]octane-3-carbohydrazide
CID 573413
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
ethyl 2-(1-azabicyclo[3.2.1]octan-4-ylidene)propanoate
CID 105365529
ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate
CID 104503385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate (CID 138718030) is ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CN2CCC1C2.
What is the InChIKey of ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate?
The InChIKey is HVONCEMMYOMMCK-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-14-11(13)8(2)10-7-12-5-4-9(10)6-12/h9-10H,2-7H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate?
ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate is sourced from PubChem (CID 138718030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).