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

C19H25N3O5S — CID 58406050

IUPACtert-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
SMILESCc1ccc([N+](=O)[O-])cc1[C@]12COCC[C@H]1CSC(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H25N3O5S/c1-12-5-6-14(22(24)25)9-15(12)19-11-26-8-7-13(19)10-28-16(21-19)20-17(23)27-18(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,21,23)/t13-,19-/m0/s1
InChIKeyQZEQVYZPHRYNQV-DJJJIMSYSA-N
MW407.49 g/mol
LogP3.76
Rot. Bonds2

About 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

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 (PubChem CID 58406050) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58406050
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nametert-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
SMILESCc1ccc([N+](=O)[O-])cc1[C@]12COCC[C@H]1CSC(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H25N3O5S/c1-12-5-6-14(22(24)25)9-15(12)19-11-26-8-7-13(19)10-28-16(21-19)20-17(23)27-18(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,21,23)/t13-,19-/m0/s1
InChIKeyQZEQVYZPHRYNQV-DJJJIMSYSA-N
XLogP3.76
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

tert-butyl N-[(4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281222
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
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 N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
CID 71084823
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-[(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 N-[(4aS,6S,8aR)-4a-amino-8a-(2-fluoro-5-nitrophenyl)-6-methoxy-5,6,7,8-tetrahydro-4H-3,1-benzothiazin-2-yl]carbamate
CID 118281852
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([N+](=O)[O-])cc1[C@]12COCC[C@H]1CSC(NC(=O)OC(C)(C)C)=N2.
What is the InChIKey of 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?
The InChIKey is QZEQVYZPHRYNQV-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12-5-6-14(22(24)25)9-15(12)19-11-26-8-7-13(19)10-28-16(21-19)20-17(23)27-18(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,21,23)/t13-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58406050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).