[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C18H23F2N3O2S — CID 67279726

IUPAC[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)C[C@H](F)C[C@H]2CS1
InChIInChI=1S/C18H23F2N3O2S/c1-17(2,3)23(16(24)25)15-22-18(8-11(19)6-10(18)9-26-15)13-7-12(21)4-5-14(13)20/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,24,25)/t10-,11+,18-/m0/s1
InChIKeyCIKITJPHKDDNPQ-PISHQANHSA-N
MW383.46 g/mol
LogP4.23
Rot. Bonds1

About [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279726) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279726
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)C[C@H](F)C[C@H]2CS1
InChIInChI=1S/C18H23F2N3O2S/c1-17(2,3)23(16(24)25)15-22-18(8-11(19)6-10(18)9-26-15)13-7-12(21)4-5-14(13)20/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,24,25)/t10-,11+,18-/m0/s1
InChIKeyCIKITJPHKDDNPQ-PISHQANHSA-N
XLogP4.23
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827127
tert-butyl N-[(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-6,6-difluoro-4,4a,5,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827214
tert-butyl N-[(4aR,6S,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827268
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827294
(+/-)-di-tert-butyl [(4aR*,7aS*)-7a-(5-amino-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-yl]imidodicarbonate
CID 57827297
tert-butyl N-[(4aR,7aS)-7a-(3-amino-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57827594
tert-butyl N-[(4aR,7aS)-7a-(3-azido-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57827695
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
tert-Butyl (4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)carbamate
CID 59250547
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250991
tert-butyl N-[(4aR,6S,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 59621346
[7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67278717

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279726) is [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)C[C@H](F)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is CIKITJPHKDDNPQ-PISHQANHSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c1-17(2,3)23(16(24)25)15-22-18(8-11(19)6-10(18)9-26-15)13-7-12(21)4-5-14(13)20/h4-5,7,10-11H,6,8-9,21H2,1-3H3,(H,24,25)/t10-,11+,18-/m0/s1.
What are the key properties of [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 383.46 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-fluoro-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).