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

C20H26N2O5S — CID 59621341

IUPACtert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
SMILESCOc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@H]1CSC(CC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)27-18(23)11-17-21-20(9-5-6-13(20)12-28-17)15-10-14(22(24)25)7-8-16(15)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-,20-/m0/s1
InChIKeyYVWIQGGQHPUMLS-RBZFPXEDSA-N
MW406.50 g/mol
LogP4.48
Rot. Bonds5

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

tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate (PubChem CID 59621341) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
PubChem CID59621341
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nametert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
SMILESCOc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@H]1CSC(CC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)27-18(23)11-17-21-20(9-5-6-13(20)12-28-17)15-10-14(22(24)25)7-8-16(15)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-,20-/m0/s1
InChIKeyYVWIQGGQHPUMLS-RBZFPXEDSA-N
XLogP4.48
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate
CID 118281802
[(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
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
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
tert-butyl N-[(4aS,7aR)-4a-amino-7a-(2-methoxy-5-nitrophenyl)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70849419
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
(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
tert-butyl N-[(4aR,8aS)-8a-(2-methyl-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58406050
(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
2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
CID 83174589
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
tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
CID 90273172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate is COc1ccc([N+](=O)[O-])cc1[C@]12CCC[C@H]1CSC(CC(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The InChIKey is YVWIQGGQHPUMLS-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-19(2,3)27-18(23)11-17-21-20(9-5-6-13(20)12-28-17)15-10-14(22(24)25)7-8-16(15)26-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-,20-/m0/s1.
What are the key properties of tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate has a molecular weight of 406.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4aR,7aS)-7a-(2-methoxy-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate is sourced from PubChem (CID 59621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).