ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate

C17H23NO7S — CID 1082976

IUPACethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C17H23NO7S/c1-3-24-17(20)13-8-10-18(11-9-13)26(21,22)15-6-4-14(5-7-15)25-12-16(19)23-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVNGQDRCORHRJCV-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.20
Rot. Bonds7

About ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 1082976) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID1082976
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Nameethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C17H23NO7S/c1-3-24-17(20)13-8-10-18(11-9-13)26(21,22)15-6-4-14(5-7-15)25-12-16(19)23-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVNGQDRCORHRJCV-UHFFFAOYSA-N
XLogP1.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate (CID 1082976) is ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is VNGQDRCORHRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-3-24-17(20)13-8-10-18(11-9-13)26(21,22)15-6-4-14(5-7-15)25-12-16(19)23-2/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1082976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).