ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate

C16H27N5O4 — CID 50983096

IUPACethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N1CCC(Cc2nnc(CO)n2C)CC1
InChIInChI=1S/C16H27N5O4/c1-4-25-15(23)11(2)17-16(24)21-7-5-12(6-8-21)9-13-18-19-14(10-22)20(13)3/h11-12,22H,4-10H2,1-3H3,(H,17,24)
InChIKeyWYVMWSFGGQYFKV-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.22
Rot. Bonds6

About ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate

ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 50983096) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate
PubChem CID50983096
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Nameethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N1CCC(Cc2nnc(CO)n2C)CC1
InChIInChI=1S/C16H27N5O4/c1-4-25-15(23)11(2)17-16(24)21-7-5-12(6-8-21)9-13-18-19-14(10-22)20(13)3/h11-12,22H,4-10H2,1-3H3,(H,17,24)
InChIKeyWYVMWSFGGQYFKV-UHFFFAOYSA-N
XLogP0.22
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate (CID 50983096) is ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)N1CCC(Cc2nnc(CO)n2C)CC1.
What is the InChIKey of ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is WYVMWSFGGQYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-4-25-15(23)11(2)17-16(24)21-7-5-12(6-8-21)9-13-18-19-14(10-22)20(13)3/h11-12,22H,4-10H2,1-3H3,(H,17,24).
What are the key properties of ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate?
ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate has a molecular weight of 353.42 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 50983096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).