tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate

C20H30FN3O4S — CID 141454576

IUPACtert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate
SMILESCN1CCS(=O)(=O)[C@H]1Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H30FN3O4S/c1-20(2,3)28-19(25)24-9-7-23(8-10-24)16-6-5-15(17(21)14-16)13-18-22(4)11-12-29(18,26)27/h5-6,14,18H,7-13H2,1-4H3/t18-/m0/s1
InChIKeyRMEBNVIKXDCWNF-SFHVURJKSA-N
MW427.54 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 141454576) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate
PubChem CID141454576
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate
SMILESCN1CCS(=O)(=O)[C@H]1Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H30FN3O4S/c1-20(2,3)28-19(25)24-9-7-23(8-10-24)16-6-5-15(17(21)14-16)13-18-22(4)11-12-29(18,26)27/h5-6,14,18H,7-13H2,1-4H3/t18-/m0/s1
InChIKeyRMEBNVIKXDCWNF-SFHVURJKSA-N
XLogP2.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate (CID 141454576) is tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate is CN1CCS(=O)(=O)[C@H]1Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is RMEBNVIKXDCWNF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-20(2,3)28-19(25)24-9-7-23(8-10-24)16-6-5-15(17(21)14-16)13-18-22(4)11-12-29(18,26)27/h5-6,14,18H,7-13H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141454576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).