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

C20H25F2NO2S — CID 157141077

IUPACtert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC[C@@H](F)C[C@H]2CS1
InChIInChI=1S/C20H25F2NO2S/c1-19(2,3)25-18(24)11-17-23-20(15-6-4-5-7-16(15)22)9-8-14(21)10-13(20)12-26-17/h4-7,13-14H,8-12H2,1-3H3/t13-,14+,20-/m0/s1
InChIKeyHUYCNDAMTPYCRN-MNVSYLFESA-N
MW381.49 g/mol
LogP5.04
Rot. Bonds3

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

tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate (PubChem CID 157141077) has the molecular formula C20H25F2NO2S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
PubChem CID157141077
Molecular FormulaC20H25F2NO2S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3ccccc3F)CC[C@@H](F)C[C@H]2CS1
InChIInChI=1S/C20H25F2NO2S/c1-19(2,3)25-18(24)11-17-23-20(15-6-4-5-7-16(15)22)9-8-14(21)10-13(20)12-26-17/h4-7,13-14H,8-12H2,1-3H3/t13-,14+,20-/m0/s1
InChIKeyHUYCNDAMTPYCRN-MNVSYLFESA-N
XLogP5.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-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,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 159345024
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 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
[(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
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
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
CID 158472088
tert-butyl N-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate
CID 142421310
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
(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
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-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[C@@H](F)C[C@H]2CS1.
What is the InChIKey of tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
The InChIKey is HUYCNDAMTPYCRN-MNVSYLFESA-N. The full InChI is InChI=1S/C20H25F2NO2S/c1-19(2,3)25-18(24)11-17-23-20(15-6-4-5-7-16(15)22)9-8-14(21)10-13(20)12-26-17/h4-7,13-14H,8-12H2,1-3H3/t13-,14+,20-/m0/s1.
What are the key properties of tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate?
tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate has a molecular weight of 381.49 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate is sourced from PubChem (CID 157141077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).