ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate

C17H25NO6S — CID 67723895

IUPACethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(COC(N)=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-3-23-15(19)17(2,12-24-16(18)20)13-25(21,22)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,18,20)
InChIKeySYUWCJFVNBFNCJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.70
Rot. Bonds10

About ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate

ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate (PubChem CID 67723895) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate
PubChem CID67723895
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Nameethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(COC(N)=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-3-23-15(19)17(2,12-24-16(18)20)13-25(21,22)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,18,20)
InChIKeySYUWCJFVNBFNCJ-UHFFFAOYSA-N
XLogP1.70
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate?
The IUPAC name of ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate (CID 67723895) is ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate.
What is the SMILES notation for ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate?
The canonical SMILES for ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate is CCOC(=O)C(C)(COC(N)=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate?
The InChIKey is SYUWCJFVNBFNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-3-23-15(19)17(2,12-24-16(18)20)13-25(21,22)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,18,20).
What are the key properties of ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate?
ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate has a molecular weight of 371.46 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate is sourced from PubChem (CID 67723895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).