[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate

C11H23NO5S — CID 139524998

IUPAC[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(O)N1CC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9-10,13H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeyOVWLXRRONGNUNS-RGURZIINSA-N
MW281.37 g/mol
LogP0.38
Rot. Bonds5

About [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate

[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 139524998) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID139524998
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(O)N1CC[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9-10,13H,5-8H2,1-4H3/t9-,10?/m0/s1
InChIKeyOVWLXRRONGNUNS-RGURZIINSA-N
XLogP0.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 77442311
(3-methoxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 129222575
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 87320907
[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate
CID 164945767
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-4-carboxylic acid
CID 154475897
(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
CID 118494360
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-4-carboxamide
CID 123191389
(1-cyclopropylsulfonylpiperidin-4-yl)methyl methanesulfonate
CID 135173319
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-methoxy-N-methylpiperidine-4-carboxamide
CID 123219754
2-methyl-5-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 87507429
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate (CID 139524998) is [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate is CC(C)(C)OC(O)N1CC[C@H](COS(C)(=O)=O)C1.
What is the InChIKey of [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is OVWLXRRONGNUNS-RGURZIINSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9-10,13H,5-8H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate?
[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 281.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 139524998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).