tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate

C22H29F3N2O3S — CID 20810247

IUPACtert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESC[C@@H]1Oc2cc3c(cc2NC1=S)[C@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C22H29F3N2O3S/c1-13-19(31)26-16-12-15-14(11-18(16)29-13)7-5-8-17(15)27(10-6-9-22(23,24)25)20(28)30-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H,26,31)/t13-,17+/m0/s1
InChIKeyYCUPLNPTDABEIL-SUMWQHHRSA-N
MW458.55 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate

tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate (PubChem CID 20810247) has the molecular formula C22H29F3N2O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
PubChem CID20810247
Molecular FormulaC22H29F3N2O3S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC Nametert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESC[C@@H]1Oc2cc3c(cc2NC1=S)[C@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C22H29F3N2O3S/c1-13-19(31)26-16-12-15-14(11-18(16)29-13)7-5-8-17(15)27(10-6-9-22(23,24)25)20(28)30-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H,26,31)/t13-,17+/m0/s1
InChIKeyYCUPLNPTDABEIL-SUMWQHHRSA-N
XLogP6.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The IUPAC name of tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate (CID 20810247) is tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate is C[C@@H]1Oc2cc3c(cc2NC1=S)[C@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3.
What is the InChIKey of tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The InChIKey is YCUPLNPTDABEIL-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H29F3N2O3S/c1-13-19(31)26-16-12-15-14(11-18(16)29-13)7-5-8-17(15)27(10-6-9-22(23,24)25)20(28)30-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H,26,31)/t13-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate has a molecular weight of 458.55 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,6R)-2-methyl-3-sulfanylidene-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate is sourced from PubChem (CID 20810247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).