1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine

C15H23NO4S — CID 61057800

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OC)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO4S/c1-3-12(16)8-11-9-13(19-2)4-5-15(11)20-14-6-7-21(17,18)10-14/h4-5,9,12,14H,3,6-8,10,16H2,1-2H3
InChIKeyVKRMORIOGXCFCD-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine

1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine (PubChem CID 61057800) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
PubChem CID61057800
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OC)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO4S/c1-3-12(16)8-11-9-13(19-2)4-5-15(11)20-14-6-7-21(17,18)10-14/h4-5,9,12,14H,3,6-8,10,16H2,1-2H3
InChIKeyVKRMORIOGXCFCD-UHFFFAOYSA-N
XLogP1.54
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-methoxy-2-(oxolan-3-yloxy)phenyl]butan-2-amine
CID 63563631
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
CID 115958816
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
1-(5-methoxy-2-propan-2-yloxyphenyl)butan-2-amine
CID 54930560
2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol
CID 99975160
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]butan-2-amine
CID 61481330
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine (CID 61057800) is 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine is CCC(N)Cc1cc(OC)ccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine?
The InChIKey is VKRMORIOGXCFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-12(16)8-11-9-13(19-2)4-5-15(11)20-14-6-7-21(17,18)10-14/h4-5,9,12,14H,3,6-8,10,16H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine?
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine has a molecular weight of 313.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 61057800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).