2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid

C18H23NO5S — CID 68804937

IUPAC2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(CC2CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5S/c20-17(21)15-12-25-16(10-13-6-8-23-9-7-13)19(15)18(22)24-11-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,20,21)
InChIKeySMAFEGVMSJMJDY-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.97
Rot. Bonds5

About 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid

2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68804937) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID68804937
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(CC2CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5S/c20-17(21)15-12-25-16(10-13-6-8-23-9-7-13)19(15)18(22)24-11-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,20,21)
InChIKeySMAFEGVMSJMJDY-UHFFFAOYSA-N
XLogP2.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960
benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 167711510
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2R)-2-(2-oxo-1H-pyridin-4-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804132
(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68812264
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
benzyl (4R)-4-(morpholine-4-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556728
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid (CID 68804937) is 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(CC2CCOCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SMAFEGVMSJMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c20-17(21)15-12-25-16(10-13-6-8-23-9-7-13)19(15)18(22)24-11-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2,(H,20,21).
What are the key properties of 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68804937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).