tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate

C18H24FN3O3S — CID 57827157

IUPACtert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(CCOC[C@H]2CS1)C3=C(C=CC(=C3)N)F
InChIInChI=1S/C18H24FN3O3S/c1-17(2,3)25-16(23)21-15-22-18(6-7-24-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,21,22,23)/t11-,18-/m0/s1
InChIKeyMFRZLARMDLSETB-VOJFVSQTSA-N
MW381.50 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate (PubChem CID 57827157) has the molecular formula C18H24FN3O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
PubChem CID57827157
Molecular FormulaC18H24FN3O3S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Nametert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(CCOC[C@H]2CS1)C3=C(C=CC(=C3)N)F
InChIInChI=1S/C18H24FN3O3S/c1-17(2,3)25-16(23)21-15-22-18(6-7-24-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,21,22,23)/t11-,18-/m0/s1
InChIKeyMFRZLARMDLSETB-VOJFVSQTSA-N
XLogP2.50
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity568

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl [(4aR,6R,8aS)-8a-(5-nitro-2-fluorophenyl)-6-fluoromethyl-4,4a,5,6,8,8a-hexahydro-7-oxa-3-thia-1-azanaphthalen-2-yl]carbamate
CID 57475688
tert-butyl N-[(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827122
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,8aS)-8a-(5-amino-2-fluorophenyl)-6-fluoro-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827132
tert-butyl N-[(4aR,6R)-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827142
tert-butyl N-[(4aS,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827145
tert-butyl N-[(4aS,6R,7aR)-7a-(5-amino-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827150
tert-butyl N-[(4aR)-8a-(5-amino-2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827154
tert-butyl N-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827162
tert-butyl N-[(4aS,5S,8aS)-5-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827165
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827182
(4aS,5R,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 57827183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate (CID 57827157) is tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@]2(CCOC[C@H]2CS1)C3=C(C=CC(=C3)N)F.
What is the InChIKey of tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is MFRZLARMDLSETB-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-17(2,3)25-16(23)21-15-22-18(6-7-24-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,21,22,23)/t11-,18-/m0/s1.
What are the key properties of tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 57827157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).