[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C17H21FN2O5S — CID 71152408

IUPAC[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCC(O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H21FN2O5S/c1-9(21)13-14(24-8-10-6-4-3-5-7-10)11(18)12-15(25-13)26-16(19-12)20(2)17(22)23/h3-7,9,11-15,21H,8H2,1-2H3,(H,22,23)/t9?,11-,12-,13-,14+,15-/m1/s1
InChIKeySWBAKPJKKSDOCT-DNEYJCCBSA-N
MW384.43 g/mol
LogP2.10
Rot. Bonds4

About [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 71152408) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID71152408
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCC(O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H21FN2O5S/c1-9(21)13-14(24-8-10-6-4-3-5-7-10)11(18)12-15(25-13)26-16(19-12)20(2)17(22)23/h3-7,9,11-15,21H,8H2,1-2H3,(H,22,23)/t9?,11-,12-,13-,14+,15-/m1/s1
InChIKeySWBAKPJKKSDOCT-DNEYJCCBSA-N
XLogP2.10
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152220
[(3aR,5S,6R,7S,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 88540903
[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 90010788
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152437
1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083075
(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
CID 69086109
tert-butyl N-[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123454586
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 71152408) is [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is CC(O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2[C@@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is SWBAKPJKKSDOCT-DNEYJCCBSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c1-9(21)13-14(24-8-10-6-4-3-5-7-10)11(18)12-15(25-13)26-16(19-12)20(2)17(22)23/h3-7,9,11-15,21H,8H2,1-2H3,(H,22,23)/t9?,11-,12-,13-,14+,15-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 384.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 71152408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).