methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate

C15H26N4O3 — CID 95202309

IUPACmethyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
SMILESCCn1c([C@@H]2CCCNC2)nn(CCCCC(=O)OC)c1=O
InChIInChI=1S/C15H26N4O3/c1-3-18-14(12-7-6-9-16-11-12)17-19(15(18)21)10-5-4-8-13(20)22-2/h12,16H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyDGSOLGCPNDBNFX-GFCCVEGCSA-N
MW310.40 g/mol
LogP0.88
Rot. Bonds7

About methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate

methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate (PubChem CID 95202309) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
PubChem CID95202309
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Namemethyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
SMILESCCn1c([C@@H]2CCCNC2)nn(CCCCC(=O)OC)c1=O
InChIInChI=1S/C15H26N4O3/c1-3-18-14(12-7-6-9-16-11-12)17-19(15(18)21)10-5-4-8-13(20)22-2/h12,16H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyDGSOLGCPNDBNFX-GFCCVEGCSA-N
XLogP0.88
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate (CID 95202309) is methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate is CCn1c([C@@H]2CCCNC2)nn(CCCCC(=O)OC)c1=O.
What is the InChIKey of methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate?
The InChIKey is DGSOLGCPNDBNFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-3-18-14(12-7-6-9-16-11-12)17-19(15(18)21)10-5-4-8-13(20)22-2/h12,16H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate?
methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate has a molecular weight of 310.40 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate is sourced from PubChem (CID 95202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).