(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

C21H20NO4S- — CID 86309804

IUPAC(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)SCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-]
InChIInChI=1S/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1
InChIKeyAHWBFHCBDIMJQV-SFHVURJKSA-M
MW382.46 g/mol
LogP2.84
Rot. Bonds3

About (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 86309804) has the molecular formula C21H20NO4S- and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID86309804
Molecular FormulaC21H20NO4S-
Molecular Weight382.46 g/mol
Exact Mass382.11
IUPAC Name(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)SCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-]
InChIInChI=1S/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1
InChIKeyAHWBFHCBDIMJQV-SFHVURJKSA-M
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
9H-fluoren-9-ylmethyl (2R)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456585
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
CID 6957980
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-2-yl]acetate
CID 86295162
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 71209607
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (CID 86309804) is (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is CC1(C)SCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-].
What is the InChIKey of (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is AHWBFHCBDIMJQV-SFHVURJKSA-M. The full InChI is InChI=1S/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1.
What are the key properties of (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 86309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).