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

C23H41FN2O6S — CID 87765228

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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](C(C)O)[C@H]1OCCCC
InChIInChI=1S/C23H41FN2O6S/c1-7-9-13-29-18-16-20(31-17(15(3)27)19(18)30-14-10-8-2)33-21(25-16)26(12-11-24)22(28)32-23(4,5)6/h15-20,27H,7-14H2,1-6H3/t15?,16-,17-,18-,19-,20-/m1/s1
InChIKeyWDWGEHLHHVLXEC-VTKJPRDASA-N
MW492.65 g/mol
LogP4.14
Rot. Bonds11

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (PubChem CID 87765228) has the molecular formula C23H41FN2O6S and a molecular weight of 492.65 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate
PubChem CID87765228
Molecular FormulaC23H41FN2O6S
Molecular Weight492.65 g/mol
Exact Mass492.27
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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](C(C)O)[C@H]1OCCCC
InChIInChI=1S/C23H41FN2O6S/c1-7-9-13-29-18-16-20(31-17(15(3)27)19(18)30-14-10-8-2)33-21(25-16)26(12-11-24)22(28)32-23(4,5)6/h15-20,27H,7-14H2,1-6H3/t15?,16-,17-,18-,19-,20-/m1/s1
InChIKeyWDWGEHLHHVLXEC-VTKJPRDASA-N
XLogP4.14
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.14
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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (CID 87765228) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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](C(C)O)[C@H]1OCCCC.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
The InChIKey is WDWGEHLHHVLXEC-VTKJPRDASA-N. The full InChI is InChI=1S/C23H41FN2O6S/c1-7-9-13-29-18-16-20(31-17(15(3)27)19(18)30-14-10-8-2)33-21(25-16)26(12-11-24)22(28)32-23(4,5)6/h15-20,27H,7-14H2,1-6H3/t15?,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate has a molecular weight of 492.65 g/mol, XLogP of 4.14, 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-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 87765228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).