tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate

C13H22N2O4 — CID 67085465

IUPACtert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOC2)C(=O)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)14-5-6-15(11(16)8-14)10-4-7-18-9-10/h10H,4-9H2,1-3H3
InChIKeyKNLINJNFVFVKPK-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.85
Rot. Bonds1

About tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate

tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate (PubChem CID 67085465) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
PubChem CID67085465
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOC2)C(=O)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)14-5-6-15(11(16)8-14)10-4-7-18-9-10/h10H,4-9H2,1-3H3
InChIKeyKNLINJNFVFVKPK-UHFFFAOYSA-N
XLogP0.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-5-oxo-4-[(3S)-oxolan-3-yl]piperazine-1-carboxylate
CID 86761616
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
tert-butyl 3-bromo-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373082
tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate
CID 99787582
(9aR)-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-one;tert-butyl (9aR)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;hydrochloride
CID 159151238
1-(oxan-4-yl)-4-prop-2-enoylpiperazin-2-one
CID 139017243
tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
CID 102655664
tert-butyl 4-[(3aS,6aR)-5-benzoyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-oxopiperazine-1-carboxylate
CID 67084960
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate (CID 67085465) is tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCOC2)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate?
The InChIKey is KNLINJNFVFVKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)14-5-6-15(11(16)8-14)10-4-7-18-9-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate?
tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67085465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).