tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

C30H39FN2O7S — CID 67985656

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](CF)O[C@@H]2S1
InChIInChI=1S/C30H39FN2O7S/c1-7-33(29(34)40-30(2,3)4)28-32-24-26(38-18-20-10-14-22(36-6)15-11-20)25(23(16-31)39-27(24)41-28)37-17-19-8-12-21(35-5)13-9-19/h8-15,23-27H,7,16-18H2,1-6H3/t23-,24-,25-,26-,27-/m1/s1
InChIKeyIEZTVFIXCAXOPH-RFNQJFSXSA-N
MW590.71 g/mol
LogP5.60
Rot. Bonds10

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 67985656) has the molecular formula C30H39FN2O7S and a molecular weight of 590.71 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID67985656
Molecular FormulaC30H39FN2O7S
Molecular Weight590.71 g/mol
Exact Mass590.25
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](CF)O[C@@H]2S1
InChIInChI=1S/C30H39FN2O7S/c1-7-33(29(34)40-30(2,3)4)28-32-24-26(38-18-20-10-14-22(36-6)15-11-20)25(23(16-31)39-27(24)41-28)37-17-19-8-12-21(35-5)13-9-19/h8-15,23-27H,7,16-18H2,1-6H3/t23-,24-,25-,26-,27-/m1/s1
InChIKeyIEZTVFIXCAXOPH-RFNQJFSXSA-N
XLogP5.60
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 67985656) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](CF)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is IEZTVFIXCAXOPH-RFNQJFSXSA-N. The full InChI is InChI=1S/C30H39FN2O7S/c1-7-33(29(34)40-30(2,3)4)28-32-24-26(38-18-20-10-14-22(36-6)15-11-20)25(23(16-31)39-27(24)41-28)37-17-19-8-12-21(35-5)13-9-19/h8-15,23-27H,7,16-18H2,1-6H3/t23-,24-,25-,26-,27-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 590.71 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 67985656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).