tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

C16H25N3O3 — CID 138471901

IUPACtert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2CO)CC1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-17-14(13)12-20/h4-6,20H,7-12H2,1-3H3
InChIKeyKGEKDNXSLULZEC-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.63
Rot. Bonds3

About tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 138471901) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID138471901
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2CO)CC1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-17-14(13)12-20/h4-6,20H,7-12H2,1-3H3
InChIKeyKGEKDNXSLULZEC-UHFFFAOYSA-N
XLogP1.63
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 46742371
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
tert-butyl 4-[(2-methoxycarbonylfuran-3-yl)methyl]piperazine-1-carboxylate
CID 78857882
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 138471901) is tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccnc2CO)CC1.
What is the InChIKey of tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is KGEKDNXSLULZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-17-14(13)12-20/h4-6,20H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).