(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol

C87H101ClF8N4O15S3 — CID 159086996

IUPAC(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@H]2CS1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1.CCOC(=O)C1=C(c2ccccc2F)CCC1.CCOC(=O)C1CCCC1=O.Fc1ccccc1C1=C(CCl)CCC1.NC1=N[C@@]2(c3ccccc3F)CCC[C@H]2CS1.OCC1=C(c2ccccc2F)CCC1
InChIInChI=1S/C19H23FN2O4S.C14H15FO2.C13H15FN2S.C12H12ClF.C12H13FO.C9H11F3O5S.C8H12O3/c1-18(2,3)26-17(23)10-16-21-19(8-4-5-12(19)11-27-16)14-9-13(22(24)25)6-7-15(14)20;1-2-17-14(16)12-8-5-7-10(12)11-6-3-4-9-13(11)15;14-11-6-2-1-5-10(11)13-7-3-4-9(13)8-17-12(15)16-13;13-8-9-4-3-6-10(9)11-5-1-2-7-12(11)14;13-12-7-2-1-5-11(12)10-6-3-4-9(10)8-14;1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12;1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9,12H,4-5,8,10-11H2,1-3H3;3-4,6,9H,2,5,7-8H2,1H3;1-2,5-6,9H,3-4,7-8H2,(H2,15,16);1-2,5,7H,3-4,6,8H2;1-2,5,7,14H,3-4,6,8H2;2-5H2,1H3;6H,2-5H2,1H3/t12-,19-;;9-,13-;;;;/m0.0..../s1
InChIKeyKBOGVXDEXZVXAH-QCHNOCAJSA-N
MW1726.42 g/mol
LogP20.35
Rot. Bonds18

About (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol

(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol (PubChem CID 159086996) has the molecular formula C87H101ClF8N4O15S3 and a molecular weight of 1726.42 g/mol. Its IUPAC name is (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol.

Molecular Properties

Compound Name(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol
PubChem CID159086996
Molecular FormulaC87H101ClF8N4O15S3
Molecular Weight1726.42 g/mol
Exact Mass1724.60
IUPAC Name(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@H]2CS1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1.CCOC(=O)C1=C(c2ccccc2F)CCC1.CCOC(=O)C1CCCC1=O.Fc1ccccc1C1=C(CCl)CCC1.NC1=N[C@@]2(c3ccccc3F)CCC[C@H]2CS1.OCC1=C(c2ccccc2F)CCC1
InChIInChI=1S/C19H23FN2O4S.C14H15FO2.C13H15FN2S.C12H12ClF.C12H13FO.C9H11F3O5S.C8H12O3/c1-18(2,3)26-17(23)10-16-21-19(8-4-5-12(19)11-27-16)14-9-13(22(24)25)6-7-15(14)20;1-2-17-14(16)12-8-5-7-10(12)11-6-3-4-9-13(11)15;14-11-6-2-1-5-10(11)13-7-3-4-9(13)8-17-12(15)16-13;13-8-9-4-3-6-10(9)11-5-1-2-7-12(11)14;13-12-7-2-1-5-11(12)10-6-3-4-9(10)8-14;1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12;1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9,12H,4-5,8,10-11H2,1-3H3;3-4,6,9H,2,5,7-8H2,1H3;1-2,5-6,9H,3-4,7-8H2,(H2,15,16);1-2,5,7H,3-4,6,8H2;1-2,5,7,14H,3-4,6,8H2;2-5H2,1H3;6H,2-5H2,1H3/t12-,19-;;9-,13-;;;;/m0.0..../s1
InChIKeyKBOGVXDEXZVXAH-QCHNOCAJSA-N
XLogP20.35
TPSA279.75 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.42
LogP ≤ 520.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol?
The IUPAC name of (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol (CID 159086996) is (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol.
What is the SMILES notation for (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol?
The canonical SMILES for (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol is CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCC[C@H]2CS1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1.CCOC(=O)C1=C(c2ccccc2F)CCC1.CCOC(=O)C1CCCC1=O.Fc1ccccc1C1=C(CCl)CCC1.NC1=N[C@@]2(c3ccccc3F)CCC[C@H]2CS1.OCC1=C(c2ccccc2F)CCC1.
What is the InChIKey of (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol?
The InChIKey is KBOGVXDEXZVXAH-QCHNOCAJSA-N. The full InChI is InChI=1S/C19H23FN2O4S.C14H15FO2.C13H15FN2S.C12H12ClF.C12H13FO.C9H11F3O5S.C8H12O3/c1-18(2,3)26-17(23)10-16-21-19(8-4-5-12(19)11-27-16)14-9-13(22(24)25)6-7-15(14)20;1-2-17-14(16)12-8-5-7-10(12)11-6-3-4-9-13(11)15;14-11-6-2-1-5-10(11)13-7-3-4-9(13)8-17-12(15)16-13;13-8-9-4-3-6-10(9)11-5-1-2-7-12(11)14;13-12-7-2-1-5-11(12)10-6-3-4-9(10)8-14;1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12;1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9,12H,4-5,8,10-11H2,1-3H3;3-4,6,9H,2,5,7-8H2,1H3;1-2,5-6,9H,3-4,7-8H2,(H2,15,16);1-2,5,7H,3-4,6,8H2;1-2,5,7,14H,3-4,6,8H2;2-5H2,1H3;6H,2-5H2,1H3/t12-,19-;;9-,13-;;;;/m0.0..../s1.
What are the key properties of (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol?
(4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol has a molecular weight of 1726.42 g/mol, XLogP of 20.35, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-(2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine;tert-butyl 2-[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate;1-[2-(chloromethyl)cyclopenten-1-yl]-2-fluorobenzene;ethyl 2-(2-fluorophenyl)cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate;[2-(2-fluorophenyl)cyclopenten-1-yl]methanol is sourced from PubChem (CID 159086996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).