ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate

C16H25NO2 — CID 114818422

IUPACethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCC2(CCCC2)CC1
InChIInChI=1S/C16H25NO2/c1-3-13-17-16(14(18)19-4-2)11-9-15(10-12-16)7-5-6-8-15/h1,17H,4-13H2,2H3
InChIKeyOYJMQJUANNOQHE-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.65
Rot. Bonds4

About ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate

ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate (PubChem CID 114818422) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
PubChem CID114818422
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCC2(CCCC2)CC1
InChIInChI=1S/C16H25NO2/c1-3-13-17-16(14(18)19-4-2)11-9-15(10-12-16)7-5-6-8-15/h1,17H,4-13H2,2H3
InChIKeyOYJMQJUANNOQHE-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
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 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate (CID 114818422) is ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate is C#CCNC1(C(=O)OCC)CCC2(CCCC2)CC1.
What is the InChIKey of ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate?
The InChIKey is OYJMQJUANNOQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-13-17-16(14(18)19-4-2)11-9-15(10-12-16)7-5-6-8-15/h1,17H,4-13H2,2H3.
What are the key properties of ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate?
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 114818422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).