[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate

C8H17NO3S — CID 175848785

IUPAC[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate
SMILESCN(C)CC1CC1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9(2)5-7-4-8(7)6-12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyRMNAWQWIWPKYPM-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.16
Rot. Bonds5

About [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate

[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate (PubChem CID 175848785) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate
PubChem CID175848785
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate
SMILESCN(C)CC1CC1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9(2)5-7-4-8(7)6-12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyRMNAWQWIWPKYPM-UHFFFAOYSA-N
XLogP0.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate?
The IUPAC name of [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate (CID 175848785) is [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate is CN(C)CC1CC1COS(C)(=O)=O.
What is the InChIKey of [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate?
The InChIKey is RMNAWQWIWPKYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9(2)5-7-4-8(7)6-12-13(3,10)11/h7-8H,4-6H2,1-3H3.
What are the key properties of [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate?
[2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 175848785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).