tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate

C22H39FN2O6S — CID 87765219

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate
SMILESCCCCO[C@@H]1[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@H](CO)[C@H]1OCCCC
InChIInChI=1S/C22H39FN2O6S/c1-6-8-12-28-17-15(14-26)30-19-16(18(17)29-13-9-7-2)24-20(32-19)25(11-10-23)21(27)31-22(3,4)5/h15-19,26H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyJGKAPFMXYXWJMT-FVVUREQNSA-N
MW478.63 g/mol
LogP3.75
Rot. Bonds11

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (PubChem CID 87765219) has the molecular formula C22H39FN2O6S and a molecular weight of 478.63 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate
PubChem CID87765219
Molecular FormulaC22H39FN2O6S
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate
SMILESCCCCO[C@@H]1[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@H](CO)[C@H]1OCCCC
InChIInChI=1S/C22H39FN2O6S/c1-6-8-12-28-17-15(14-26)30-19-16(18(17)29-13-9-7-2)24-20(32-19)25(11-10-23)21(27)31-22(3,4)5/h15-19,26H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyJGKAPFMXYXWJMT-FVVUREQNSA-N
XLogP3.75
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (CID 87765219) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate is CCCCO[C@@H]1[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@H](CO)[C@H]1OCCCC.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
The InChIKey is JGKAPFMXYXWJMT-FVVUREQNSA-N. The full InChI is InChI=1S/C22H39FN2O6S/c1-6-8-12-28-17-15(14-26)30-19-16(18(17)29-13-9-7-2)24-20(32-19)25(11-10-23)21(27)31-22(3,4)5/h15-19,26H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate has a molecular weight of 478.63 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 87765219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).