tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate

C20H26FNO3S — CID 159345024

IUPACtert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1
InChIInChI=1S/C20H26FNO3S/c1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h4-7,13-14,23H,8-12H2,1-3H3/t13-,14?,20-/m0/s1
InChIKeyOJRMIXWPFFDGAX-PAYXGYOQSA-N
MW379.50 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate

tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate (PubChem CID 159345024) has the molecular formula C20H26FNO3S and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
PubChem CID159345024
Molecular FormulaC20H26FNO3S
Molecular Weight379.50 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1
InChIInChI=1S/C20H26FNO3S/c1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h4-7,13-14,23H,8-12H2,1-3H3/t13-,14?,20-/m0/s1
InChIKeyOJRMIXWPFFDGAX-PAYXGYOQSA-N
XLogP4.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 157141077
[(4aR,6S,7aS)-7a-(2-fluorophenyl)-6-hydroxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279571
(4aR,8aS)-8a-(2-fluorophenyl)-7-phenylmethoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;tert-butyl 2-[(4aR,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluoro-5-nitrophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[(4aR,8aS)-8a-(2-fluorophenyl)-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 159345023
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 67477674
tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
CID 59621341
tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 157171911
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306
tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553303
tert-butyl 2-[(2R,3R)-3-(2-fluorophenyl)-2-formyloxolan-3-yl]acetate
CID 161137630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate (CID 159345024) is tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC(O)CC[C@H]2CS1.
What is the InChIKey of tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The InChIKey is OJRMIXWPFFDGAX-PAYXGYOQSA-N. The full InChI is InChI=1S/C20H26FNO3S/c1-19(2,3)25-18(24)10-17-22-20(15-6-4-5-7-16(15)21)11-14(23)9-8-13(20)12-26-17/h4-7,13-14,23H,8-12H2,1-3H3/t13-,14?,20-/m0/s1.
What are the key properties of tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate has a molecular weight of 379.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate is sourced from PubChem (CID 159345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).