tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate

C28H31NO5S — CID 58293968

IUPACtert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H31NO5S/c1-28(2,3)34-27(30)26-16-17-35(31,32)29(26)19-21-8-7-9-22(18-21)20-33-25-14-12-24(13-15-25)23-10-5-4-6-11-23/h4-15,18,26H,16-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyNANKCVNYCLNNGS-AREMUKBSSA-N
MW493.63 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate

tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate (PubChem CID 58293968) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate
PubChem CID58293968
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Nametert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H31NO5S/c1-28(2,3)34-27(30)26-16-17-35(31,32)29(26)19-21-8-7-9-22(18-21)20-33-25-14-12-24(13-15-25)23-10-5-4-6-11-23/h4-15,18,26H,16-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyNANKCVNYCLNNGS-AREMUKBSSA-N
XLogP5.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate
CID 131740125
tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate
CID 11165596
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
(3R)-N-hydroxy-1,1-dioxo-2-[(4-phenoxyphenyl)methyl]-1,2-thiazolidine-3-carboxamide
CID 87971813
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate (CID 58293968) is tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate?
The InChIKey is NANKCVNYCLNNGS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-28(2,3)34-27(30)26-16-17-35(31,32)29(26)19-21-8-7-9-22(18-21)20-33-25-14-12-24(13-15-25)23-10-5-4-6-11-23/h4-15,18,26H,16-17,19-20H2,1-3H3/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate?
tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate is sourced from PubChem (CID 58293968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).