2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid

C19H27NO6S — CID 66559848

IUPAC2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C19H27NO6S/c1-12-10-15(16(27(5,24)25)11-14(12)17(21)22)13-6-8-20(9-7-13)18(23)26-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,21,22)
InChIKeyJAEVCHQUQJZAQV-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.21
Rot. Bonds3

About 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid

2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid (PubChem CID 66559848) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid
PubChem CID66559848
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C19H27NO6S/c1-12-10-15(16(27(5,24)25)11-14(12)17(21)22)13-6-8-20(9-7-13)18(23)26-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,21,22)
InChIKeyJAEVCHQUQJZAQV-UHFFFAOYSA-N
XLogP3.21
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid (CID 66559848) is 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid?
The InChIKey is JAEVCHQUQJZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-12-10-15(16(27(5,24)25)11-14(12)17(21)22)13-6-8-20(9-7-13)18(23)26-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,21,22).
What are the key properties of 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid?
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid has a molecular weight of 397.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 66559848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).