ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate

C13H19NO2 — CID 166757529

IUPACethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
SMILESC#CC1[C@H]2CN(CCCC(=O)OCC)C[C@@H]12
InChIInChI=1S/C13H19NO2/c1-3-10-11-8-14(9-12(10)11)7-5-6-13(15)16-4-2/h1,10-12H,4-9H2,2H3/t10?,11-,12+
InChIKeyDOZOQINUYYWJFX-YOGCLGLASA-N
MW221.30 g/mol
LogP1.14
Rot. Bonds5

About ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate

ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate (PubChem CID 166757529) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
PubChem CID166757529
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
SMILESC#CC1[C@H]2CN(CCCC(=O)OCC)C[C@@H]12
InChIInChI=1S/C13H19NO2/c1-3-10-11-8-14(9-12(10)11)7-5-6-13(15)16-4-2/h1,10-12H,4-9H2,2H3/t10?,11-,12+
InChIKeyDOZOQINUYYWJFX-YOGCLGLASA-N
XLogP1.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The IUPAC name of ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate (CID 166757529) is ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate is C#CC1[C@H]2CN(CCCC(=O)OCC)C[C@@H]12.
What is the InChIKey of ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
The InChIKey is DOZOQINUYYWJFX-YOGCLGLASA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-10-11-8-14(9-12(10)11)7-5-6-13(15)16-4-2/h1,10-12H,4-9H2,2H3/t10?,11-,12+.
What are the key properties of ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate?
ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate has a molecular weight of 221.30 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate is sourced from PubChem (CID 166757529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).