tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate

C22H34N2O5S — CID 100733823

IUPACtert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
SMILESCCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H34N2O5S/c1-6-17-9-11-18(12-10-17)19-16-23(21(26)29-22(2,3)4)13-14-24(19)20(25)8-7-15-30(5,27)28/h9-12,19H,6-8,13-16H2,1-5H3/t19-/m0/s1
InChIKeyKDCQEIPMMDHTSL-IBGZPJMESA-N
MW438.59 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate

tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate (PubChem CID 100733823) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
PubChem CID100733823
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Nametert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
SMILESCCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H34N2O5S/c1-6-17-9-11-18(12-10-17)19-16-23(21(26)29-22(2,3)4)13-14-24(19)20(25)8-7-15-30(5,27)28/h9-12,19H,6-8,13-16H2,1-5H3/t19-/m0/s1
InChIKeyKDCQEIPMMDHTSL-IBGZPJMESA-N
XLogP3.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate (CID 100733823) is tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate is CCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CCCS(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate?
The InChIKey is KDCQEIPMMDHTSL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-6-17-9-11-18(12-10-17)19-16-23(21(26)29-22(2,3)4)13-14-24(19)20(25)8-7-15-30(5,27)28/h9-12,19H,6-8,13-16H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 100733823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).