tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C33H40F3N3O6S — CID 170429294

IUPACtert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C33H40F3N3O6S/c1-31(2,3)45-30(41)39-17-21(16-32(39,4)19-44-27-7-5-6-11-43-27)38-10-12-42-26-14-20(33(34,35)36)13-24(28(26)38)23-8-9-37-25-15-22(18-40)46-29(23)25/h8-9,13-15,21,27,40H,5-7,10-12,16-19H2,1-4H3/t21-,27-,32-/m0/s1
InChIKeyKKQZFKALCNCBAI-AKUOWQNMSA-N
MW663.76 g/mol
LogP6.98
Rot. Bonds6

About tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170429294) has the molecular formula C33H40F3N3O6S and a molecular weight of 663.76 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID170429294
Molecular FormulaC33H40F3N3O6S
Molecular Weight663.76 g/mol
Exact Mass663.26
IUPAC Nametert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C33H40F3N3O6S/c1-31(2,3)45-30(41)39-17-21(16-32(39,4)19-44-27-7-5-6-11-43-27)38-10-12-42-26-14-20(33(34,35)36)13-24(28(26)38)23-8-9-37-25-15-22(18-40)46-29(23)25/h8-9,13-15,21,27,40H,5-7,10-12,16-19H2,1-4H3/t21-,27-,32-/m0/s1
InChIKeyKKQZFKALCNCBAI-AKUOWQNMSA-N
XLogP6.98
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 170429294) is tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1.
What is the InChIKey of tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KKQZFKALCNCBAI-AKUOWQNMSA-N. The full InChI is InChI=1S/C33H40F3N3O6S/c1-31(2,3)45-30(41)39-17-21(16-32(39,4)19-44-27-7-5-6-11-43-27)38-10-12-42-26-14-20(33(34,35)36)13-24(28(26)38)23-8-9-37-25-15-22(18-40)46-29(23)25/h8-9,13-15,21,27,40H,5-7,10-12,16-19H2,1-4H3/t21-,27-,32-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 663.76 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170429294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).