methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate

C9H17NO4S — CID 65492433

IUPACmethyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CC1(CCN)CC1
InChIInChI=1S/C9H17NO4S/c1-14-8(11)6-15(12,13)7-9(2-3-9)4-5-10/h2-7,10H2,1H3
InChIKeyINCVZAUGWMDUJW-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.30
Rot. Bonds6

About methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate

methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate (PubChem CID 65492433) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate
PubChem CID65492433
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CC1(CCN)CC1
InChIInChI=1S/C9H17NO4S/c1-14-8(11)6-15(12,13)7-9(2-3-9)4-5-10/h2-7,10H2,1H3
InChIKeyINCVZAUGWMDUJW-UHFFFAOYSA-N
XLogP-0.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate?
The IUPAC name of methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate (CID 65492433) is methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate is COC(=O)CS(=O)(=O)CC1(CCN)CC1.
What is the InChIKey of methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate?
The InChIKey is INCVZAUGWMDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-8(11)6-15(12,13)7-9(2-3-9)4-5-10/h2-7,10H2,1H3.
What are the key properties of methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate?
methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate has a molecular weight of 235.30 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]acetate is sourced from PubChem (CID 65492433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).