tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate

C16H28N2O5 — CID 166449816

IUPACtert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCOCC2)C(CO)C1
InChIInChI=1S/C16H28N2O5/c1-16(2,3)23-15(21)17-6-7-18(13(10-17)11-19)14(20)12-4-8-22-9-5-12/h12-13,19H,4-11H2,1-3H3
InChIKeyCUSVKESFVGCONE-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.85
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate (PubChem CID 166449816) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
PubChem CID166449816
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCOCC2)C(CO)C1
InChIInChI=1S/C16H28N2O5/c1-16(2,3)23-15(21)17-6-7-18(13(10-17)11-19)14(20)12-4-8-22-9-5-12/h12-13,19H,4-11H2,1-3H3
InChIKeyCUSVKESFVGCONE-UHFFFAOYSA-N
XLogP0.85
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(aminomethyl)-4-(5-methyloxolane-3-carbonyl)piperazine-1-carboxylate
CID 104979066
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 166888317
4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(morpholine-4-carbonyl)piperazine-1-carboxylic acid
CID 90964695
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate (CID 166449816) is tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCOCC2)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is CUSVKESFVGCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-16(2,3)23-15(21)17-6-7-18(13(10-17)11-19)14(20)12-4-8-22-9-5-12/h12-13,19H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 166449816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).