tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate

C22H34N2O3S — CID 126748275

IUPACtert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC1OC1c1c(SC(C)(C)C)cccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O3S/c1-15-19(26-15)18-16(9-8-10-17(18)28-22(5,6)7)23-11-13-24(14-12-23)20(25)27-21(2,3)4/h8-10,15,19H,11-14H2,1-7H3
InChIKeyDJNPEONVRVVCOR-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 126748275) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID126748275
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nametert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC1OC1c1c(SC(C)(C)C)cccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O3S/c1-15-19(26-15)18-16(9-8-10-17(18)28-22(5,6)7)23-11-13-24(14-12-23)20(25)27-21(2,3)4/h8-10,15,19H,11-14H2,1-7H3
InChIKeyDJNPEONVRVVCOR-UHFFFAOYSA-N
XLogP5.09
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
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tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
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tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
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CID 104933388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate (CID 126748275) is tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate is CC1OC1c1c(SC(C)(C)C)cccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is DJNPEONVRVVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-15-19(26-15)18-16(9-8-10-17(18)28-22(5,6)7)23-11-13-24(14-12-23)20(25)27-21(2,3)4/h8-10,15,19H,11-14H2,1-7H3.
What are the key properties of tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-tert-butylsulfanyl-2-(3-methyloxiran-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 126748275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).