methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C12H23N3O3 — CID 15480952

IUPACmethyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1C[C@H](CN2CCCC2)NC[C@H]1CO
InChIInChI=1S/C12H23N3O3/c1-18-12(17)15-8-10(13-6-11(15)9-16)7-14-4-2-3-5-14/h10-11,13,16H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyTYKXIOYUZLWKKI-QWRGUYRKSA-N
MW257.33 g/mol
LogP-0.52
Rot. Bonds3

About methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 15480952) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID15480952
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1C[C@H](CN2CCCC2)NC[C@H]1CO
InChIInChI=1S/C12H23N3O3/c1-18-12(17)15-8-10(13-6-11(15)9-16)7-14-4-2-3-5-14/h10-11,13,16H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyTYKXIOYUZLWKKI-QWRGUYRKSA-N
XLogP-0.52
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 15480952) is methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is COC(=O)N1C[C@H](CN2CCCC2)NC[C@H]1CO.
What is the InChIKey of methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is TYKXIOYUZLWKKI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-18-12(17)15-8-10(13-6-11(15)9-16)7-14-4-2-3-5-14/h10-11,13,16H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-2-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15480952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).