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

C18H31FN2O6S — CID 87765440

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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](O)[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CO
InChIInChI=1S/C18H31FN2O6S/c1-5-6-9-25-14-11(10-22)26-15-12(13(14)23)20-16(28-15)21(8-7-19)17(24)27-18(2,3)4/h11-15,22-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyCMHONNMLAKNEOJ-KJWHEZOQSA-N
MW422.52 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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-butoxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (PubChem CID 87765440) has the molecular formula C18H31FN2O6S and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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-butoxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate
PubChem CID87765440
Molecular FormulaC18H31FN2O6S
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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](O)[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CO
InChIInChI=1S/C18H31FN2O6S/c1-5-6-9-25-14-11(10-22)26-15-12(13(14)23)20-16(28-15)21(8-7-19)17(24)27-18(2,3)4/h11-15,22-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyCMHONNMLAKNEOJ-KJWHEZOQSA-N
XLogP1.93
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-butoxy-7-hydroxy-5-(hydroxymethyl)-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-butoxy-7-hydroxy-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-butoxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate (CID 87765440) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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-butoxy-7-hydroxy-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-butoxy-7-hydroxy-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](O)[C@H]2N=C(N(CCF)C(=O)OC(C)(C)C)S[C@H]2O[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-fluoroethyl)carbamate?
The InChIKey is CMHONNMLAKNEOJ-KJWHEZOQSA-N. The full InChI is InChI=1S/C18H31FN2O6S/c1-5-6-9-25-14-11(10-22)26-15-12(13(14)23)20-16(28-15)21(8-7-19)17(24)27-18(2,3)4/h11-15,22-23H,5-10H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6-butoxy-7-hydroxy-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-butoxy-7-hydroxy-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 422.52 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 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-butoxy-7-hydroxy-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 87765440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).