methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate

C17H22N2O5S — CID 71847434

IUPACmethyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc2oc(CN3CCCCC3C(=O)OC)nc2c1
InChIInChI=1S/C17H22N2O5S/c1-3-25(21,22)12-7-8-15-13(10-12)18-16(24-15)11-19-9-5-4-6-14(19)17(20)23-2/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyFISWDUTYEMOTAT-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.15
Rot. Bonds5

About methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate

methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate (PubChem CID 71847434) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
PubChem CID71847434
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc2oc(CN3CCCCC3C(=O)OC)nc2c1
InChIInChI=1S/C17H22N2O5S/c1-3-25(21,22)12-7-8-15-13(10-12)18-16(24-15)11-19-9-5-4-6-14(19)17(20)23-2/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyFISWDUTYEMOTAT-UHFFFAOYSA-N
XLogP2.15
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate (CID 71847434) is methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate is CCS(=O)(=O)c1ccc2oc(CN3CCCCC3C(=O)OC)nc2c1.
What is the InChIKey of methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The InChIKey is FISWDUTYEMOTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-25(21,22)12-7-8-15-13(10-12)18-16(24-15)11-19-9-5-4-6-14(19)17(20)23-2/h7-8,10,14H,3-6,9,11H2,1-2H3.
What are the key properties of methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 71847434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).