[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate

C14H19NO4S — CID 118434502

IUPAC[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCOC(c2ccc(C3CC3)nc2)C1
InChIInChI=1S/C14H19NO4S/c1-20(16,17)19-12-6-7-18-14(8-12)11-4-5-13(15-9-11)10-2-3-10/h4-5,9-10,12,14H,2-3,6-8H2,1H3
InChIKeyDZJYYEBRYRXELL-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds4

About [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate

[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate (PubChem CID 118434502) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate
PubChem CID118434502
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCOC(c2ccc(C3CC3)nc2)C1
InChIInChI=1S/C14H19NO4S/c1-20(16,17)19-12-6-7-18-14(8-12)11-4-5-13(15-9-11)10-2-3-10/h4-5,9-10,12,14H,2-3,6-8H2,1H3
InChIKeyDZJYYEBRYRXELL-UHFFFAOYSA-N
XLogP2.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methyloxan-2-yl)pyridin-2-amine
CID 172689194
5-bromo-2-(oxetan-2-yl)pyridine
CID 158241460
5-(azetidin-3-yl)-2-cyclopropylpyridine
CID 171773512
[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
CID 16735602
4-ethoxy-2-(4-fluorophenyl)oxane
CID 163836652
6-cyclopropylpyridin-3-amine;hydrochloride
CID 118705214
2-fluoro-5-(oxolan-2-yl)pyridine
CID 138978454
2-(4-cyclopropylphenyl)-N-methyloxan-4-amine
CID 79977889
2-cyclopropyl-5-iodopyridine
CID 91162875
6-cyclopropylpyridine-3-carbaldehyde
CID 45083600
2-cyclohexyl-5-methylpyridine
CID 83382376
2-(4-methyloxan-2-yl)-5-(trifluoromethyl)pyridine
CID 129085545

Frequently Asked Questions

What is the IUPAC name of [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate?
The IUPAC name of [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate (CID 118434502) is [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate.
What is the SMILES notation for [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate?
The canonical SMILES for [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate is CS(=O)(=O)OC1CCOC(c2ccc(C3CC3)nc2)C1.
What is the InChIKey of [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate?
The InChIKey is DZJYYEBRYRXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(16,17)19-12-6-7-18-14(8-12)11-4-5-13(15-9-11)10-2-3-10/h4-5,9-10,12,14H,2-3,6-8H2,1H3.
What are the key properties of [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate?
[2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate has a molecular weight of 297.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-cyclopropyl-3-pyridinyl)oxan-4-yl] methanesulfonate is sourced from PubChem (CID 118434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).