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

C19H26N2O4S — CID 118281802

IUPAC[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate
SMILESCOc1ccc(N)cc1[C@]12CCC[C@H]1CSC(OC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H26N2O4S/c1-18(2,3)25-17(22)24-16-21-19(9-5-6-12(19)11-26-16)14-10-13(20)7-8-15(14)23-4/h7-8,10,12H,5-6,9,11,20H2,1-4H3/t12-,19-/m0/s1
InChIKeyFMJIHQBARGSMJS-BUXKBTBVSA-N
MW378.49 g/mol
LogP4.33
Rot. Bonds2

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

[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate (PubChem CID 118281802) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate
PubChem CID118281802
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate
SMILESCOc1ccc(N)cc1[C@]12CCC[C@H]1CSC(OC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H26N2O4S/c1-18(2,3)25-17(22)24-16-21-19(9-5-6-12(19)11-26-16)14-10-13(20)7-8-15(14)23-4/h7-8,10,12H,5-6,9,11,20H2,1-4H3/t12-,19-/m0/s1
InChIKeyFMJIHQBARGSMJS-BUXKBTBVSA-N
XLogP4.33
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate?
The IUPAC name of [(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) is [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate.
What is the SMILES notation for [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate?
The canonical SMILES for [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate is COc1ccc(N)cc1[C@]12CCC[C@H]1CSC(OC(=O)OC(C)(C)C)=N2.
What is the InChIKey of [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate?
The InChIKey is FMJIHQBARGSMJS-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-18(2,3)25-17(22)24-16-21-19(9-5-6-12(19)11-26-16)14-10-13(20)7-8-15(14)23-4/h7-8,10,12H,5-6,9,11,20H2,1-4H3/t12-,19-/m0/s1.
What are the key properties of [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate?
[(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate has a molecular weight of 378.49 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-7a-(5-amino-2-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl] tert-butyl carbonate is sourced from PubChem (CID 118281802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).