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

C21H27FN2O5S — CID 123961783

IUPACtert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H27FN2O5S/c1-12(25)16-17(27-11-13-9-7-6-8-10-13)14(22)15-18(28-16)30-19(23-15)24(5)20(26)29-21(2,3)4/h6-10,14-18H,11H2,1-5H3/t14-,15+,16+,17-,18+/m0/s1
InChIKeyLPECLSNHLBIRRD-OBVSXPTNSA-N
MW438.52 g/mol
LogP3.56
Rot. Bonds4

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

tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 123961783) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-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,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID123961783
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Nametert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H27FN2O5S/c1-12(25)16-17(27-11-13-9-7-6-8-10-13)14(22)15-18(28-16)30-19(23-15)24(5)20(26)29-21(2,3)4/h6-10,14-18H,11H2,1-5H3/t14-,15+,16+,17-,18+/m0/s1
InChIKeyLPECLSNHLBIRRD-OBVSXPTNSA-N
XLogP3.56
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-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,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 123961783) is tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-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,6R,7S,7aR)-5-acetyl-7-fluoro-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,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is CC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is LPECLSNHLBIRRD-OBVSXPTNSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-12(25)16-17(27-11-13-9-7-6-8-10-13)14(22)15-18(28-16)30-19(23-15)24(5)20(26)29-21(2,3)4/h6-10,14-18H,11H2,1-5H3/t14-,15+,16+,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 438.52 g/mol, XLogP of 3.56, 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,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).