benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate

C17H25N3O2 — CID 118162425

IUPACbenzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
SMILESC[C@@H]1CN(C2CN(C(=O)OCc3ccccc3)C2)CCN1C
InChIInChI=1S/C17H25N3O2/c1-14-10-19(9-8-18(14)2)16-11-20(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-/m1/s1
InChIKeyIACYHJKABQUPGS-CQSZACIVSA-N
MW303.41 g/mol
LogP1.64
Rot. Bonds3

About benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate

benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate (PubChem CID 118162425) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
PubChem CID118162425
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namebenzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
SMILESC[C@@H]1CN(C2CN(C(=O)OCc3ccccc3)C2)CCN1C
InChIInChI=1S/C17H25N3O2/c1-14-10-19(9-8-18(14)2)16-11-20(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-/m1/s1
InChIKeyIACYHJKABQUPGS-CQSZACIVSA-N
XLogP1.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458380
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate (CID 118162425) is benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate is C[C@@H]1CN(C2CN(C(=O)OCc3ccccc3)C2)CCN1C.
What is the InChIKey of benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is IACYHJKABQUPGS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14-10-19(9-8-18(14)2)16-11-20(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-/m1/s1.
What are the key properties of benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate?
benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118162425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).