ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C19H28N4O4 — CID 166269539

IUPACethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C19H28N4O4/c1-2-26-18(25)16-15(20-22-21-16)14-6-5-10-23(14)17(24)13-7-11-27-19(12-13)8-3-4-9-19/h13-14H,2-12H2,1H3,(H,20,21,22)
InChIKeyNCALQAAKGXJAPJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.38
Rot. Bonds4

About ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 166269539) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID166269539
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nameethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C19H28N4O4/c1-2-26-18(25)16-15(20-22-21-16)14-6-5-10-23(14)17(24)13-7-11-27-19(12-13)8-3-4-9-19/h13-14H,2-12H2,1H3,(H,20,21,22)
InChIKeyNCALQAAKGXJAPJ-UHFFFAOYSA-N
XLogP2.38
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 166269539) is ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCN1C(=O)C1CCOC2(CCCC2)C1.
What is the InChIKey of ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is NCALQAAKGXJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-2-26-18(25)16-15(20-22-21-16)14-6-5-10-23(14)17(24)13-7-11-27-19(12-13)8-3-4-9-19/h13-14H,2-12H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 166269539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).