tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate

C12H24N2O5S — CID 22709886

IUPACtert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCCO)CC1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(16)13-5-7-14(8-6-13)20(17,18)10-4-9-15/h15H,4-10H2,1-3H3
InChIKeyNYBACKDAVNYODH-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.25
Rot. Bonds4

About tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate

tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate (PubChem CID 22709886) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate
PubChem CID22709886
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCCO)CC1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(16)13-5-7-14(8-6-13)20(17,18)10-4-9-15/h15H,4-10H2,1-3H3
InChIKeyNYBACKDAVNYODH-UHFFFAOYSA-N
XLogP0.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate (CID 22709886) is tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCCO)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate?
The InChIKey is NYBACKDAVNYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-12(2,3)19-11(16)13-5-7-14(8-6-13)20(17,18)10-4-9-15/h15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate?
tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 22709886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).