formic acid;pyrrolidin-3-yl sulfamate

C5H12N2O5S — CID 145371977

IUPACformic acid;pyrrolidin-3-yl sulfamate
SMILESNS(=O)(=O)OC1CCNC1.O=CO
InChIInChI=1S/C4H10N2O3S.CH2O2/c5-10(7,8)9-4-1-2-6-3-4;2-1-3/h4,6H,1-3H2,(H2,5,7,8);1H,(H,2,3)
InChIKeyWIIBWQIKJCMLGJ-UHFFFAOYSA-N
MW212.23 g/mol
LogP-1.73
Rot. Bonds2

About formic acid;pyrrolidin-3-yl sulfamate

formic acid;pyrrolidin-3-yl sulfamate (PubChem CID 145371977) has the molecular formula C5H12N2O5S and a molecular weight of 212.23 g/mol. Its IUPAC name is formic acid;pyrrolidin-3-yl sulfamate.

Molecular Properties

Compound Nameformic acid;pyrrolidin-3-yl sulfamate
PubChem CID145371977
Molecular FormulaC5H12N2O5S
Molecular Weight212.23 g/mol
Exact Mass212.05
IUPAC Nameformic acid;pyrrolidin-3-yl sulfamate
SMILESNS(=O)(=O)OC1CCNC1.O=CO
InChIInChI=1S/C4H10N2O3S.CH2O2/c5-10(7,8)9-4-1-2-6-3-4;2-1-3/h4,6H,1-3H2,(H2,5,7,8);1H,(H,2,3)
InChIKeyWIIBWQIKJCMLGJ-UHFFFAOYSA-N
XLogP-1.73
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;pyrrolidin-3-yl sulfamate?
The IUPAC name of formic acid;pyrrolidin-3-yl sulfamate (CID 145371977) is formic acid;pyrrolidin-3-yl sulfamate.
What is the SMILES notation for formic acid;pyrrolidin-3-yl sulfamate?
The canonical SMILES for formic acid;pyrrolidin-3-yl sulfamate is NS(=O)(=O)OC1CCNC1.O=CO.
What is the InChIKey of formic acid;pyrrolidin-3-yl sulfamate?
The InChIKey is WIIBWQIKJCMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3S.CH2O2/c5-10(7,8)9-4-1-2-6-3-4;2-1-3/h4,6H,1-3H2,(H2,5,7,8);1H,(H,2,3).
What are the key properties of formic acid;pyrrolidin-3-yl sulfamate?
formic acid;pyrrolidin-3-yl sulfamate has a molecular weight of 212.23 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;pyrrolidin-3-yl sulfamate is sourced from PubChem (CID 145371977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).