methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate

C13H25NO5S — CID 115536200

IUPACmethyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-13(2,3)20(16,17)14(8-7-12(15)18-4)10-11-6-5-9-19-11/h11H,5-10H2,1-4H3
InChIKeyLMDLDELFMIVWJN-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.16
Rot. Bonds6

About methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 115536200) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID115536200
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Namemethyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-13(2,3)20(16,17)14(8-7-12(15)18-4)10-11-6-5-9-19-11/h11H,5-10H2,1-4H3
InChIKeyLMDLDELFMIVWJN-UHFFFAOYSA-N
XLogP1.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[methoxycarbonylsulfamoyl(oxolan-2-ylmethyl)amino]propanoate
CID 114465544
methyl 3-[cyclopropylsulfamoyl(oxolan-2-ylmethyl)amino]propanoate
CID 114383270
methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964117
methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
methyl 4-[ethyl(oxolan-2-ylmethyl)amino]butanoate
CID 61434381
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
methyl 3-[3-(dimethylamino)propyl-(oxolan-2-ylmethyl)amino]propanoate
CID 113237140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate (CID 115536200) is methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is LMDLDELFMIVWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)20(16,17)14(8-7-12(15)18-4)10-11-6-5-9-19-11/h11H,5-10H2,1-4H3.
What are the key properties of methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 307.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 115536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).