[(3S)-pyrrolidin-3-yl]methyl methanesulfonate

C6H13NO3S — CID 18712868

IUPAC[(3S)-pyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCNC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-5-6-2-3-7-4-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyQRCLPHOOCYZYAK-LURJTMIESA-N
MW179.24 g/mol
LogP-0.43
Rot. Bonds3

About [(3S)-pyrrolidin-3-yl]methyl methanesulfonate

[(3S)-pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 18712868) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID18712868
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name[(3S)-pyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCNC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-5-6-2-3-7-4-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyQRCLPHOOCYZYAK-LURJTMIESA-N
XLogP-0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidin-3-ylmethyl trifluoromethanesulfonate
CID 56973571
[(3R)-pyrrolidin-3-yl]methyl trifluoromethanesulfonate
CID 98057032
[(3S)-pyrrolidin-3-yl]methyl trifluoromethanesulfonate
CID 98057033
(1-Methylpyrrolidin-3-yl)methyl methanesulfonate
CID 17998776
[(3R)-pyrrolidin-3-yl]methyl methanesulfonate
CID 18712867
(Pyrrolidin-3-yl)methyl methanesulfonate
CID 22662916
[(3S)-1-methylpyrrolidin-3-yl]methyl methanesulfonate
CID 57754808
3-(Methoxymethyl)-1-methylsulfonylpyrrolidine
CID 64585555
2-[(3R)-pyrrolidin-3-yl]ethyl methanesulfonate
CID 71643129
[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate
CID 122667561
2-Pyrrolidin-3-ylethyl methanesulfonate
CID 123605802
3-(Methylsulfanyloxymethyl)pyrrolidine
CID 142599735

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-pyrrolidin-3-yl]methyl methanesulfonate (CID 18712868) is [(3S)-pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CCNC1.
What is the InChIKey of [(3S)-pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is QRCLPHOOCYZYAK-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11(8,9)10-5-6-2-3-7-4-6/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl]methyl methanesulfonate?
[(3S)-pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 179.24 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 18712868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).