tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

C19H29FN2O5S — CID 89315810

IUPACtert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CCO
InChIInChI=1S/C19H29FN2O5S/c1-6-9-22(18(24)27-19(3,4)5)17-21-14-13(20)15(25-11-7-2)12(8-10-23)26-16(14)28-17/h6-7,12-16,23H,1-2,8-11H2,3-5H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyHIBPCXGTXWHKPW-OXGONZEZSA-N
MW416.52 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 89315810) has the molecular formula C19H29FN2O5S and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
PubChem CID89315810
Molecular FormulaC19H29FN2O5S
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Nametert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CCO
InChIInChI=1S/C19H29FN2O5S/c1-6-9-22(18(24)27-19(3,4)5)17-21-14-13(20)15(25-11-7-2)12(8-10-23)26-16(14)28-17/h6-7,12-16,23H,1-2,8-11H2,3-5H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyHIBPCXGTXWHKPW-OXGONZEZSA-N
XLogP2.90
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 89315810) is tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is C=CCO[C@H]1[C@H](F)[C@H]2N=C(N(CC=C)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CCO.
What is the InChIKey of tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is HIBPCXGTXWHKPW-OXGONZEZSA-N. The full InChI is InChI=1S/C19H29FN2O5S/c1-6-9-22(18(24)27-19(3,4)5)17-21-14-13(20)15(25-11-7-2)12(8-10-23)26-16(14)28-17/h6-7,12-16,23H,1-2,8-11H2,3-5H3/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 416.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 89315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).