4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid

C16H23NO2S — CID 82906393

IUPAC4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CCSCC2C(=O)O)cc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)13-6-4-12(5-7-13)10-17-8-9-20-11-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyVHNWAHRDHWXAMS-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.99
Rot. Bonds3

About 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid

4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906393) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID82906393
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CCSCC2C(=O)O)cc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)13-6-4-12(5-7-13)10-17-8-9-20-11-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyVHNWAHRDHWXAMS-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82906613
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 69172307
tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate
CID 99785568
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid (CID 82906393) is 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid is CC(C)(C)c1ccc(CN2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is VHNWAHRDHWXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,3)13-6-4-12(5-7-13)10-17-8-9-20-11-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid?
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 293.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).