4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid

C15H21NO3S — CID 66245299

IUPAC4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(SC)cc1)C1COCC1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-16(14-10-19-9-13(14)15(17)18)8-11-4-6-12(20-2)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyRDYBFPXJYXVXGV-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.33
Rot. Bonds6

About 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid

4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid (PubChem CID 66245299) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
PubChem CID66245299
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(SC)cc1)C1COCC1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-16(14-10-19-9-13(14)15(17)18)8-11-4-6-12(20-2)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyRDYBFPXJYXVXGV-UHFFFAOYSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66236756
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66248007
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 102845149

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid (CID 66245299) is 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid is CCN(Cc1ccc(SC)cc1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid?
The InChIKey is RDYBFPXJYXVXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-16(14-10-19-9-13(14)15(17)18)8-11-4-6-12(20-2)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid?
4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).