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

C18H22FN3O4S — CID 67279316

IUPAC[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C18H22FN3O4S/c1-17(2,3)21(16(23)24)15-20-18(8-4-5-11(18)10-27-15)13-9-12(22(25)26)6-7-14(13)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1
InChIKeyIEHBHXCOZQJTQC-VOJFVSQTSA-N
MW395.46 g/mol
LogP4.61
Rot. Bonds2

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

[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279316) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279316
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C18H22FN3O4S/c1-17(2,3)21(16(23)24)15-20-18(8-4-5-11(18)10-27-15)13-9-12(22(25)26)6-7-14(13)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1
InChIKeyIEHBHXCOZQJTQC-VOJFVSQTSA-N
XLogP4.61
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279293
[(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
[(4aS,7aS)-4-(difluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279888
[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67278831
[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279295
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
[(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]-tert-butylcarbamic acid
CID 67278768
[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217277
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279316) is [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc3F)CCC[C@H]2CS1.
What is the InChIKey of [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is IEHBHXCOZQJTQC-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-17(2,3)21(16(23)24)15-20-18(8-4-5-11(18)10-27-15)13-9-12(22(25)26)6-7-14(13)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1.
What are the key properties of [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 395.46 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).