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

C15H23FN2O5S — CID 67981661

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIInChI=1S/C15H23FN2O5S/c1-5-6-18(14(21)23-15(2,3)4)13-17-9-11(20)10(19)8(7-16)22-12(9)24-13/h5,8-12,19-20H,1,6-7H2,2-4H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyUFQPLLXKQYMZPD-LZQZFOIKSA-N
MW362.42 g/mol
LogP1.30
Rot. Bonds3

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

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 67981661) has the molecular formula C15H23FN2O5S and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
PubChem CID67981661
Molecular FormulaC15H23FN2O5S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIInChI=1S/C15H23FN2O5S/c1-5-6-18(14(21)23-15(2,3)4)13-17-9-11(20)10(19)8(7-16)22-12(9)24-13/h5,8-12,19-20H,1,6-7H2,2-4H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyUFQPLLXKQYMZPD-LZQZFOIKSA-N
XLogP1.30
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 67981661) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-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,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is UFQPLLXKQYMZPD-LZQZFOIKSA-N. The full InChI is InChI=1S/C15H23FN2O5S/c1-5-6-18(14(21)23-15(2,3)4)13-17-9-11(20)10(19)8(7-16)22-12(9)24-13/h5,8-12,19-20H,1,6-7H2,2-4H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 362.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 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)-5-(fluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 67981661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).