tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate

C21H31NO7S — CID 134357616

IUPACtert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COC2CCC(OCc3ccccc3)CC2)COS1(=O)=O
InChIInChI=1S/C21H31NO7S/c1-21(2,3)29-20(23)22-17(15-28-30(22,24)25)14-27-19-11-9-18(10-12-19)26-13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t17-,18?,19?/m1/s1
InChIKeyJRPPZLGPQXYARJ-LMDPOFIKSA-N
MW441.55 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate

tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate (PubChem CID 134357616) has the molecular formula C21H31NO7S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
PubChem CID134357616
Molecular FormulaC21H31NO7S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Nametert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COC2CCC(OCc3ccccc3)CC2)COS1(=O)=O
InChIInChI=1S/C21H31NO7S/c1-21(2,3)29-20(23)22-17(15-28-30(22,24)25)14-27-19-11-9-18(10-12-19)26-13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t17-,18?,19?/m1/s1
InChIKeyJRPPZLGPQXYARJ-LMDPOFIKSA-N
XLogP3.41
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
CID 87264270
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide
CID 161149268
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate (CID 134357616) is tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](COC2CCC(OCc3ccccc3)CC2)COS1(=O)=O.
What is the InChIKey of tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate?
The InChIKey is JRPPZLGPQXYARJ-LMDPOFIKSA-N. The full InChI is InChI=1S/C21H31NO7S/c1-21(2,3)29-20(23)22-17(15-28-30(22,24)25)14-27-19-11-9-18(10-12-19)26-13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t17-,18?,19?/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 134357616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).