azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate

C19H33N3O4S — CID 174583000

IUPACazane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1CCS(C)(=O)=O.N
InChIInChI=1S/C19H30N2O4S.H3N/c1-19(2,3)25-18(22)21-12-11-20(14-16-8-6-5-7-9-16)15-17(21)10-13-26(4,23)24;/h5-9,17H,10-15H2,1-4H3;1H3/t17-;/m0./s1
InChIKeyFBSFRGKCFLRNRB-LMOVPXPDSA-N
MW399.56 g/mol
LogP2.70
Rot. Bonds5

About azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate

azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate (PubChem CID 174583000) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameazane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
PubChem CID174583000
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Nameazane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1CCS(C)(=O)=O.N
InChIInChI=1S/C19H30N2O4S.H3N/c1-19(2,3)25-18(22)21-12-11-20(14-16-8-6-5-7-9-16)15-17(21)10-13-26(4,23)24;/h5-9,17H,10-15H2,1-4H3;1H3/t17-;/m0./s1
InChIKeyFBSFRGKCFLRNRB-LMOVPXPDSA-N
XLogP2.70
TPSA101.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
CID 67752790
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The IUPAC name of azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate (CID 174583000) is azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate.
What is the SMILES notation for azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The canonical SMILES for azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1CCS(C)(=O)=O.N.
What is the InChIKey of azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The InChIKey is FBSFRGKCFLRNRB-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H30N2O4S.H3N/c1-19(2,3)25-18(22)21-12-11-20(14-16-8-6-5-7-9-16)15-17(21)10-13-26(4,23)24;/h5-9,17H,10-15H2,1-4H3;1H3/t17-;/m0./s1.
What are the key properties of azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate?
azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 174583000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).