tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate

C54H79N3O18S3 — CID 161345666

IUPACtert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2COS(C)(=O)=O)CC1.CS(=O)(=O)OS(C)(=O)=O
InChIInChI=1S/C18H27NO5S.2C17H23NO4.C2H6O5S2/c1-18(2,3)24-17(20)19-11-9-14(10-12-19)16-8-6-5-7-15(16)13-23-25(4,21)22;2*1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20;1-8(3,4)7-9(2,5)6/h5-8,14H,9-13H2,1-4H3;2*4-7,12H,8-11H2,1-3H3,(H,19,20);1-2H3
InChIKeyVNGIPBUHTJPNCX-UHFFFAOYSA-N
MW1154.43 g/mol
LogP9.20
Rot. Bonds10

About tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate

tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate (PubChem CID 161345666) has the molecular formula C54H79N3O18S3 and a molecular weight of 1154.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
PubChem CID161345666
Molecular FormulaC54H79N3O18S3
Molecular Weight1154.43 g/mol
Exact Mass1153.45
IUPAC Nametert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2COS(C)(=O)=O)CC1.CS(=O)(=O)OS(C)(=O)=O
InChIInChI=1S/C18H27NO5S.2C17H23NO4.C2H6O5S2/c1-18(2,3)24-17(20)19-11-9-14(10-12-19)16-8-6-5-7-15(16)13-23-25(4,21)22;2*1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20;1-8(3,4)7-9(2,5)6/h5-8,14H,9-13H2,1-4H3;2*4-7,12H,8-11H2,1-3H3,(H,19,20);1-2H3
InChIKeyVNGIPBUHTJPNCX-UHFFFAOYSA-N
XLogP9.20
TPSA284.10 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.43
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
CID 155344117
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594868
(2-cyclopropylphenyl)methyl trifluoromethanesulfonate
CID 102621470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate?
The IUPAC name of tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate (CID 161345666) is tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate.
What is the SMILES notation for tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate?
The canonical SMILES for tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate is CC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccccc2COS(C)(=O)=O)CC1.CS(=O)(=O)OS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate?
The InChIKey is VNGIPBUHTJPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S.2C17H23NO4.C2H6O5S2/c1-18(2,3)24-17(20)19-11-9-14(10-12-19)16-8-6-5-7-15(16)13-23-25(4,21)22;2*1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20;1-8(3,4)7-9(2,5)6/h5-8,14H,9-13H2,1-4H3;2*4-7,12H,8-11H2,1-3H3,(H,19,20);1-2H3.
What are the key properties of tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate?
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate has a molecular weight of 1154.43 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate is sourced from PubChem (CID 161345666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).