ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate

C8H16N2O5S — CID 104929203

IUPACethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C8H16N2O5S/c1-2-15-8(12)9-16(13,14)10-5-3-4-7(10)6-11/h7,11H,2-6H2,1H3,(H,9,12)/t7-/m1/s1
InChIKeyILBZFHUSPBMCSU-SSDOTTSWSA-N
MW252.29 g/mol
LogP-0.57
Rot. Bonds4

About ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate

ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate (PubChem CID 104929203) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
PubChem CID104929203
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Nameethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C8H16N2O5S/c1-2-15-8(12)9-16(13,14)10-5-3-4-7(10)6-11/h7,11H,2-6H2,1H3,(H,9,12)/t7-/m1/s1
InChIKeyILBZFHUSPBMCSU-SSDOTTSWSA-N
XLogP-0.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate (CID 104929203) is ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC[C@@H]1CO.
What is the InChIKey of ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The InChIKey is ILBZFHUSPBMCSU-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-2-15-8(12)9-16(13,14)10-5-3-4-7(10)6-11/h7,11H,2-6H2,1H3,(H,9,12)/t7-/m1/s1.
What are the key properties of ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate?
ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate has a molecular weight of 252.29 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 104929203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).