tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride

C19H24ClN3O7S — CID 68886851

IUPACtert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](OC(=O)O)C1.Cl
InChIInChI=1S/C19H23N3O7S.ClH/c1-19(2,3)29-17(23)21-10-11-22(15(12-21)28-18(24)25)30(26,27)14-8-4-6-13-7-5-9-20-16(13)14;/h4-9,15H,10-12H2,1-3H3,(H,24,25);1H/t15-;/m1./s1
InChIKeyYKFMAPLLOGVVEM-XFULWGLBSA-N
MW473.94 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride

tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride (PubChem CID 68886851) has the molecular formula C19H24ClN3O7S and a molecular weight of 473.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride
PubChem CID68886851
Molecular FormulaC19H24ClN3O7S
Molecular Weight473.94 g/mol
Exact Mass473.10
IUPAC Nametert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](OC(=O)O)C1.Cl
InChIInChI=1S/C19H23N3O7S.ClH/c1-19(2,3)29-17(23)21-10-11-22(15(12-21)28-18(24)25)30(26,27)14-8-4-6-13-7-5-9-20-16(13)14;/h4-9,15H,10-12H2,1-3H3,(H,24,25);1H/t15-;/m1./s1
InChIKeyYKFMAPLLOGVVEM-XFULWGLBSA-N
XLogP2.92
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride (CID 68886851) is tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](OC(=O)O)C1.Cl.
What is the InChIKey of tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is YKFMAPLLOGVVEM-XFULWGLBSA-N. The full InChI is InChI=1S/C19H23N3O7S.ClH/c1-19(2,3)29-17(23)21-10-11-22(15(12-21)28-18(24)25)30(26,27)14-8-4-6-13-7-5-9-20-16(13)14;/h4-9,15H,10-12H2,1-3H3,(H,24,25);1H/t15-;/m1./s1.
What are the key properties of tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride?
tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 473.94 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-carboxyoxy-4-quinolin-8-ylsulfonylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 68886851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).