methyl 3-(2-aminocycloheptyl)sulfonylpropanoate

C11H21NO4S — CID 64676542

IUPACmethyl 3-(2-aminocycloheptyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CCCCCC1N
InChIInChI=1S/C11H21NO4S/c1-16-11(13)7-8-17(14,15)10-6-4-2-3-5-9(10)12/h9-10H,2-8,12H2,1H3
InChIKeyGCFVKRAIHJIULE-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.62
Rot. Bonds4

About methyl 3-(2-aminocycloheptyl)sulfonylpropanoate

methyl 3-(2-aminocycloheptyl)sulfonylpropanoate (PubChem CID 64676542) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 3-(2-aminocycloheptyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminocycloheptyl)sulfonylpropanoate
PubChem CID64676542
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 3-(2-aminocycloheptyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CCCCCC1N
InChIInChI=1S/C11H21NO4S/c1-16-11(13)7-8-17(14,15)10-6-4-2-3-5-9(10)12/h9-10H,2-8,12H2,1H3
InChIKeyGCFVKRAIHJIULE-UHFFFAOYSA-N
XLogP0.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-amino-2-methylcyclopentyl)sulfonylpropanoate
CID 64906112
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
CID 79848100
methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
CID 64676150
methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
CID 64675556
2-(3-methoxypropylsulfonyl)cyclooctan-1-amine
CID 64673487
2-propylsulfonylcyclohexan-1-amine
CID 64645702
tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
CID 116687659
methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
CID 64697016
2-propylsulfonylcyclopentan-1-amine
CID 64646493
ethyl 2-(2-aminocyclopentyl)sulfonylacetate
CID 64676176
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
CID 64673971

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminocycloheptyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-aminocycloheptyl)sulfonylpropanoate (CID 64676542) is methyl 3-(2-aminocycloheptyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-aminocycloheptyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-aminocycloheptyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C1CCCCCC1N.
What is the InChIKey of methyl 3-(2-aminocycloheptyl)sulfonylpropanoate?
The InChIKey is GCFVKRAIHJIULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-16-11(13)7-8-17(14,15)10-6-4-2-3-5-9(10)12/h9-10H,2-8,12H2,1H3.
What are the key properties of methyl 3-(2-aminocycloheptyl)sulfonylpropanoate?
methyl 3-(2-aminocycloheptyl)sulfonylpropanoate has a molecular weight of 263.36 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminocycloheptyl)sulfonylpropanoate is sourced from PubChem (CID 64676542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).