(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate

C14H21NO5S — CID 102979041

IUPAC(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO5S/c1-14(2,19-3)5-6-20-13(16)10-7-11(15)9-12(8-10)21(4,17)18/h7-9H,5-6,15H2,1-4H3
InChIKeyUQGFZAYWYQBUAM-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.64
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate

(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate (PubChem CID 102979041) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
PubChem CID102979041
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO5S/c1-14(2,19-3)5-6-20-13(16)10-7-11(15)9-12(8-10)21(4,17)18/h7-9H,5-6,15H2,1-4H3
InChIKeyUQGFZAYWYQBUAM-UHFFFAOYSA-N
XLogP1.64
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate
CID 55009583
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 103036381
3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
CID 106164110
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
CID 173267390
(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 106668745

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate (CID 102979041) is (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate is COC(C)(C)CCOC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate?
The InChIKey is UQGFZAYWYQBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,19-3)5-6-20-13(16)10-7-11(15)9-12(8-10)21(4,17)18/h7-9H,5-6,15H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate?
(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate has a molecular weight of 315.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate is sourced from PubChem (CID 102979041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).