tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate

C18H24ClFN2O3S — CID 44596799

IUPACtert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFN2O3S/c1-17(2,3)25-16(24)22-10-26-18(4,5)14(22)15(23)21-9-11-12(19)7-6-8-13(11)20/h6-8,14H,9-10H2,1-5H3,(H,21,23)/t14-/m1/s1
InChIKeyROBFSCPORPQDFW-CQSZACIVSA-N
MW402.92 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 44596799) has the molecular formula C18H24ClFN2O3S and a molecular weight of 402.92 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID44596799
Molecular FormulaC18H24ClFN2O3S
Molecular Weight402.92 g/mol
Exact Mass402.12
IUPAC Nametert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFN2O3S/c1-17(2,3)25-16(24)22-10-26-18(4,5)14(22)15(23)21-9-11-12(19)7-6-8-13(11)20/h6-8,14H,9-10H2,1-5H3,(H,21,23)/t14-/m1/s1
InChIKeyROBFSCPORPQDFW-CQSZACIVSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 17040129
tert-butyl 4-[(2-chloro-6-fluorophenyl)methoxy]-4-ethylpiperidine-1-carboxylate
CID 113351223
tert-butyl N-[4-[4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043096
N-[4-[4-[(2,6-difluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 23396471
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R,4R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 95769148
N-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyacetamide
CID 82127264
tert-butyl N-[1-[[(2-chloro-6-fluorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate (CID 44596799) is tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is ROBFSCPORPQDFW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24ClFN2O3S/c1-17(2,3)25-16(24)22-10-26-18(4,5)14(22)15(23)21-9-11-12(19)7-6-8-13(11)20/h6-8,14H,9-10H2,1-5H3,(H,21,23)/t14-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 402.92 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 44596799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).