tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate

C18H33N3O4 — CID 66999588

IUPACtert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CCCCC2)C(=O)[C@H]1CO
InChIInChI=1S/C18H33N3O4/c1-18(2,3)25-17(24)21-13-12-20(16(23)15(21)14-22)11-7-10-19-8-5-4-6-9-19/h15,22H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyGEKQLNUNHCQDIS-OAHLLOKOSA-N
MW355.48 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate

tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate (PubChem CID 66999588) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
PubChem CID66999588
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nametert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CCCCC2)C(=O)[C@H]1CO
InChIInChI=1S/C18H33N3O4/c1-18(2,3)25-17(24)21-13-12-20(16(23)15(21)14-22)11-7-10-19-8-5-4-6-9-19/h15,22H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyGEKQLNUNHCQDIS-OAHLLOKOSA-N
XLogP1.30
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
CID 67080770
tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 68536599
2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-propylpiperazin-1-yl]acetic acid
CID 11301034
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 66999044
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl 1-(hydroxymethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
CID 174797569
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
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tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate (CID 66999588) is tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCN2CCCCC2)C(=O)[C@H]1CO.
What is the InChIKey of tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The InChIKey is GEKQLNUNHCQDIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-18(2,3)25-17(24)21-13-12-20(16(23)15(21)14-22)11-7-10-19-8-5-4-6-9-19/h15,22H,4-14H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 66999588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).