tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C20H25FN2O5S — CID 123381935

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@@H](OCc3ccccc3)[C@@H](C=O)O[C@@H]2S1
InChIInChI=1S/C20H25FN2O5S/c1-20(2,3)28-19(25)23(4)18-22-15-14(21)16(13(10-24)27-17(15)29-18)26-11-12-8-6-5-7-9-12/h5-10,13-17H,11H2,1-4H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyCSVMEGRTEGJVFD-OVYGPGRDSA-N
MW424.49 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 123381935) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID123381935
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@@H](OCc3ccccc3)[C@@H](C=O)O[C@@H]2S1
InChIInChI=1S/C20H25FN2O5S/c1-20(2,3)28-19(25)23(4)18-22-15-14(21)16(13(10-24)27-17(15)29-18)26-11-12-8-6-5-7-9-12/h5-10,13-17H,11H2,1-4H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyCSVMEGRTEGJVFD-OVYGPGRDSA-N
XLogP3.17
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 123381935) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@@H](OCc3ccccc3)[C@@H](C=O)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is CSVMEGRTEGJVFD-OVYGPGRDSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-20(2,3)28-19(25)23(4)18-22-15-14(21)16(13(10-24)27-17(15)29-18)26-11-12-8-6-5-7-9-12/h5-10,13-17H,11H2,1-4H3/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 424.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).