benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate

C16H23N3O3 — CID 169120416

IUPACbenzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC2(O)CNC2)CC1
InChIInChI=1S/C16H23N3O3/c20-15(22-10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-16(21)11-17-12-16/h1-5,17,21H,6-13H2
InChIKeyRQSHGHAZACHMJX-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.28
Rot. Bonds4

About benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate

benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 169120416) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate
PubChem CID169120416
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namebenzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC2(O)CNC2)CC1
InChIInChI=1S/C16H23N3O3/c20-15(22-10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-16(21)11-17-12-16/h1-5,17,21H,6-13H2
InChIKeyRQSHGHAZACHMJX-UHFFFAOYSA-N
XLogP0.28
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate (CID 169120416) is benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(CC2(O)CNC2)CC1.
What is the InChIKey of benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is RQSHGHAZACHMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-15(22-10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-16(21)11-17-12-16/h1-5,17,21H,6-13H2.
What are the key properties of benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate?
benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169120416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).