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

C22H30F3N3O3 — CID 20810252

IUPACtert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESC[C@H]1Oc2cc3c(cc2N=C1N)[C@@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C22H30F3N3O3/c1-13-19(26)27-16-12-15-14(11-18(16)30-13)7-5-8-17(15)28(10-6-9-22(23,24)25)20(29)31-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H2,26,27)/t13-,17+/m1/s1
InChIKeyRBKIDPVWTGLLJH-DYVFJYSZSA-N
MW441.49 g/mol
LogP5.41
Rot. Bonds4

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

tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate (PubChem CID 20810252) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
PubChem CID20810252
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Nametert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate
SMILESC[C@H]1Oc2cc3c(cc2N=C1N)[C@@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C22H30F3N3O3/c1-13-19(26)27-16-12-15-14(11-18(16)30-13)7-5-8-17(15)28(10-6-9-22(23,24)25)20(29)31-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H2,26,27)/t13-,17+/m1/s1
InChIKeyRBKIDPVWTGLLJH-DYVFJYSZSA-N
XLogP5.41
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-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-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The IUPAC name of tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate (CID 20810252) is tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate is C[C@H]1Oc2cc3c(cc2N=C1N)[C@@H](N(CCCC(F)(F)F)C(=O)OC(C)(C)C)CCC3.
What is the InChIKey of tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
The InChIKey is RBKIDPVWTGLLJH-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-13-19(26)27-16-12-15-14(11-18(16)30-13)7-5-8-17(15)28(10-6-9-22(23,24)25)20(29)31-21(2,3)4/h11-13,17H,5-10H2,1-4H3,(H2,26,27)/t13-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate?
tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate has a molecular weight of 441.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,6S)-3-amino-2-methyl-6,7,8,9-tetrahydro-2H-benzo[g][1,4]benzoxazin-6-yl]-N-(4,4,4-trifluorobutyl)carbamate is sourced from PubChem (CID 20810252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).