6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C23H22N2O5S — CID 71317350

IUPAC6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESNC1(C(=O)OCC2c3ccccc3-c3ccccc32)CCC2SCC(C(=O)O)N2C1=O
InChIInChI=1S/C23H22N2O5S/c24-23(10-9-19-25(21(23)28)18(12-31-19)20(26)27)22(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-19H,9-12,24H2,(H,26,27)
InChIKeyWECWBSKSTLFRCP-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.19
Rot. Bonds4

About 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 71317350) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID71317350
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESNC1(C(=O)OCC2c3ccccc3-c3ccccc32)CCC2SCC(C(=O)O)N2C1=O
InChIInChI=1S/C23H22N2O5S/c24-23(10-9-19-25(21(23)28)18(12-31-19)20(26)27)22(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-19H,9-12,24H2,(H,26,27)
InChIKeyWECWBSKSTLFRCP-UHFFFAOYSA-N
XLogP2.19
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 165476474
(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
CID 95567242
9H-fluoren-9-ylmethyl 1-aminocyclohexane-1-carboxylate
CID 71433298
9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 162479031
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
4-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-1-carboxylic acid
CID 69359350
(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 816141
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 141413081

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 71317350) is 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is NC1(C(=O)OCC2c3ccccc3-c3ccccc32)CCC2SCC(C(=O)O)N2C1=O.
What is the InChIKey of 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is WECWBSKSTLFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c24-23(10-9-19-25(21(23)28)18(12-31-19)20(26)27)22(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-19H,9-12,24H2,(H,26,27).
What are the key properties of 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 71317350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).