benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate

C19H27N3O3 — CID 178096266

IUPACbenzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)NC1CCC1
InChIInChI=1S/C19H27N3O3/c1-14-11-21(19(24)25-13-16-7-4-3-5-8-16)12-15(2)22(14)18(23)20-17-9-6-10-17/h3-5,7-8,14-15,17H,6,9-13H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyHUKHSOGIZZFXMO-GJZGRUSLSA-N
MW345.44 g/mol
LogP2.98
Rot. Bonds3

About benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate

benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 178096266) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID178096266
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namebenzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)NC1CCC1
InChIInChI=1S/C19H27N3O3/c1-14-11-21(19(24)25-13-16-7-4-3-5-8-16)12-15(2)22(14)18(23)20-17-9-6-10-17/h3-5,7-8,14-15,17H,6,9-13H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyHUKHSOGIZZFXMO-GJZGRUSLSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl N-cyclobutylcarbamate;carbonic acid
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benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
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CID 164877739
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate (CID 178096266) is benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)NC1CCC1.
What is the InChIKey of benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is HUKHSOGIZZFXMO-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-11-21(19(24)25-13-16-7-4-3-5-8-16)12-15(2)22(14)18(23)20-17-9-6-10-17/h3-5,7-8,14-15,17H,6,9-13H2,1-2H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate?
benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 178096266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).