tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate

C19H27N3O4 — CID 163839766

IUPACtert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(OC(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)25-18(24)21-11-9-20(10-12-21)16-13-22(14-16)26-17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
InChIKeyOKXQEVKZDQNAMM-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.00
Rot. Bonds3

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

tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate (PubChem CID 163839766) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
PubChem CID163839766
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(OC(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)25-18(24)21-11-9-20(10-12-21)16-13-22(14-16)26-17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
InChIKeyOKXQEVKZDQNAMM-UHFFFAOYSA-N
XLogP2.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 170423570
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl 2-benzoyloxy-4-hydroxypyrazolidine-1-carboxylate
CID 146756416
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate (CID 163839766) is tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN(OC(=O)c3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate?
The InChIKey is OKXQEVKZDQNAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)25-18(24)21-11-9-20(10-12-21)16-13-22(14-16)26-17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 163839766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).