ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate

C9H17NO5S — CID 62371349

IUPACethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C9H17NO5S/c1-2-15-9(12)7-16(13,14)10-4-3-8(5-10)6-11/h8,11H,2-7H2,1H3
InChIKeyKVKPGRXBINOCQJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.81
Rot. Bonds5

About ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate

ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate (PubChem CID 62371349) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
PubChem CID62371349
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C9H17NO5S/c1-2-15-9(12)7-16(13,14)10-4-3-8(5-10)6-11/h8,11H,2-7H2,1H3
InChIKeyKVKPGRXBINOCQJ-UHFFFAOYSA-N
XLogP-0.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
CID 62370432
ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
ethyl 2-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylacetate
CID 114501652
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
CID 106672320
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
[1-(cyclopropylmethylsulfonyl)pyrrolidin-3-yl]methanol
CID 64987457
ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
CID 78931811
[1-(2,6-dichloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 71103813
ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
CID 103484577
ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 43589603
[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]pyrrolidin-3-yl]methanol
CID 62371531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate (CID 62371349) is ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate?
The InChIKey is KVKPGRXBINOCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-15-9(12)7-16(13,14)10-4-3-8(5-10)6-11/h8,11H,2-7H2,1H3.
What are the key properties of ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate?
ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate has a molecular weight of 251.30 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate is sourced from PubChem (CID 62371349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).