ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate

C18H33N3O4 — CID 66941916

IUPACethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-6-24-16(22)15-13-19(5)11-12-21(15)14-7-9-20(10-8-14)17(23)25-18(2,3)4/h14-15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyWWVBZHRHRUXWKK-HNNXBMFYSA-N
MW355.48 g/mol
LogP1.57
Rot. Bonds3

About ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate

ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate (PubChem CID 66941916) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate
PubChem CID66941916
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nameethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-6-24-16(22)15-13-19(5)11-12-21(15)14-7-9-20(10-8-14)17(23)25-18(2,3)4/h14-15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyWWVBZHRHRUXWKK-HNNXBMFYSA-N
XLogP1.57
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate (CID 66941916) is ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate is CCOC(=O)[C@@H]1CN(C)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate?
The InChIKey is WWVBZHRHRUXWKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-6-24-16(22)15-13-19(5)11-12-21(15)14-7-9-20(10-8-14)17(23)25-18(2,3)4/h14-15H,6-13H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate?
ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate is sourced from PubChem (CID 66941916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).