4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid

C13H17NO3S — CID 82906012

IUPAC4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCOc1cccc(CN2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-17-11-4-2-3-10(7-11)8-14-5-6-18-9-12(14)13(15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIFARONSXHNJJBN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.70
Rot. Bonds4

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

4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906012) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID82906012
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCOc1cccc(CN2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-17-11-4-2-3-10(7-11)8-14-5-6-18-9-12(14)13(15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIFARONSXHNJJBN-UHFFFAOYSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
CID 105088554
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82906613
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788535

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid (CID 82906012) is 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid is COc1cccc(CN2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is IFARONSXHNJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-11-4-2-3-10(7-11)8-14-5-6-18-9-12(14)13(15)16/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid?
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).