ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate

C17H26N4O3 — CID 125129794

IUPACethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nc(C)cc(C)n2)C1
InChIInChI=1S/C17H26N4O3/c1-5-24-16(23)14-7-6-8-21(10-14)15(22)11-20(4)17-18-12(2)9-13(3)19-17/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyGSTXMXZUVLJVOT-AWEZNQCLSA-N
MW334.42 g/mol
LogP1.33
Rot. Bonds5

About ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate (PubChem CID 125129794) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate
PubChem CID125129794
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nameethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nc(C)cc(C)n2)C1
InChIInChI=1S/C17H26N4O3/c1-5-24-16(23)14-7-6-8-21(10-14)15(22)11-20(4)17-18-12(2)9-13(3)19-17/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyGSTXMXZUVLJVOT-AWEZNQCLSA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate (CID 125129794) is ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nc(C)cc(C)n2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate?
The InChIKey is GSTXMXZUVLJVOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-5-24-16(23)14-7-6-8-21(10-14)15(22)11-20(4)17-18-12(2)9-13(3)19-17/h9,14H,5-8,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 125129794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).