benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate

C16H21N3O3 — CID 156716445

IUPACbenzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
SMILESCN1CCN(C2CN(C(=O)OCc3ccccc3)C2)C(=O)C1
InChIInChI=1S/C16H21N3O3/c1-17-7-8-19(15(20)11-17)14-9-18(10-14)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyKFLSBKJWGHDNIY-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.78
Rot. Bonds3

About benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate

benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate (PubChem CID 156716445) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
PubChem CID156716445
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namebenzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
SMILESCN1CCN(C2CN(C(=O)OCc3ccccc3)C2)C(=O)C1
InChIInChI=1S/C16H21N3O3/c1-17-7-8-19(15(20)11-17)14-9-18(10-14)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyKFLSBKJWGHDNIY-UHFFFAOYSA-N
XLogP0.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
CID 118162425
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate (CID 156716445) is benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate is CN1CCN(C2CN(C(=O)OCc3ccccc3)C2)C(=O)C1.
What is the InChIKey of benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate?
The InChIKey is KFLSBKJWGHDNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-17-7-8-19(15(20)11-17)14-9-18(10-14)16(21)22-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate?
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 156716445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).