tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate

C18H28N2O5S — CID 59324865

IUPACtert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](COCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-10-9-19-15(11-20)13-24-12-14-5-7-16(8-6-14)26(4,22)23/h5-8,15,19H,9-13H2,1-4H3/t15-/m0/s1
InChIKeyIJMQWYBRQZNSAI-HNNXBMFYSA-N
MW384.50 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate (PubChem CID 59324865) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
PubChem CID59324865
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](COCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-10-9-19-15(11-20)13-24-12-14-5-7-16(8-6-14)26(4,22)23/h5-8,15,19H,9-13H2,1-4H3/t15-/m0/s1
InChIKeyIJMQWYBRQZNSAI-HNNXBMFYSA-N
XLogP1.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
CID 175497460
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate (CID 59324865) is tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](COCc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate?
The InChIKey is IJMQWYBRQZNSAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-10-9-19-15(11-20)13-24-12-14-5-7-16(8-6-14)26(4,22)23/h5-8,15,19H,9-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).