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

C17H22N2O5S — CID 97029922

IUPACmethyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc2oc(CN3CCCC[C@@H]3C(=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/t14-/m1/s1
InChIKeyFISWDUTYEMOTAT-CQSZACIVSA-N
MW366.44 g/mol
LogP2.15
Rot. Bonds5

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

methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate (PubChem CID 97029922) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
PubChem CID97029922
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc2oc(CN3CCCC[C@@H]3C(=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/t14-/m1/s1
InChIKeyFISWDUTYEMOTAT-CQSZACIVSA-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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Related Compounds

methyl 1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate
CID 71847434
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 75131760
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
methyl (2R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 37258274
5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
CID 71915318

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate (CID 97029922) is methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate is CCS(=O)(=O)c1ccc2oc(CN3CCCC[C@@H]3C(=O)OC)nc2c1.
What is the InChIKey of methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
The InChIKey is FISWDUTYEMOTAT-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of methyl (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate?
methyl (2R)-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 (2R)-1-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 97029922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).