3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C17H27N5O2 — CID 135145037

IUPAC3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(n3cncn3)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C17H27N5O2/c1-2-14-15(9-17(14)5-8-21(10-17)16(23)24)20-6-3-13(4-7-20)22-12-18-11-19-22/h11-15H,2-10H2,1H3,(H,23,24)
InChIKeySPPFOKXPNLHKIU-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.08
Rot. Bonds3

About 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 135145037) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID135145037
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(n3cncn3)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C17H27N5O2/c1-2-14-15(9-17(14)5-8-21(10-17)16(23)24)20-6-3-13(4-7-20)22-12-18-11-19-22/h11-15H,2-10H2,1H3,(H,23,24)
InChIKeySPPFOKXPNLHKIU-UHFFFAOYSA-N
XLogP2.08
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 135145037) is 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(n3cncn3)CC2)CC12CCN(C(=O)O)C2.
What is the InChIKey of 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is SPPFOKXPNLHKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-14-15(9-17(14)5-8-21(10-17)16(23)24)20-6-3-13(4-7-20)22-12-18-11-19-22/h11-15H,2-10H2,1H3,(H,23,24).
What are the key properties of 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 333.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 135145037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).