tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C25H34F3N3O7 — CID 166466435

IUPACtert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](C(OCC(F)(F)F)N1C(=O)OC(C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C25H34F3N3O7/c1-24(2,3)38-23(35)31-18(20(33)30-15(22(34)36-4)10-14-7-8-29-19(14)32)16-12-5-6-13(9-12)17(16)21(31)37-11-25(26,27)28/h5-6,12-18,21H,7-11H2,1-4H3,(H,29,32)(H,30,33)/t12-,13+,14-,15-,16-,17+,18-,21?/m0/s1
InChIKeyZRCFAPNNNNUFFD-KAKSBQKKSA-N
MW545.56 g/mol
LogP2.13
Rot. Bonds7

About tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 166466435) has the molecular formula C25H34F3N3O7 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID166466435
Molecular FormulaC25H34F3N3O7
Molecular Weight545.56 g/mol
Exact Mass545.23
IUPAC Nametert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](C(OCC(F)(F)F)N1C(=O)OC(C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C25H34F3N3O7/c1-24(2,3)38-23(35)31-18(20(33)30-15(22(34)36-4)10-14-7-8-29-19(14)32)16-12-5-6-13(9-12)17(16)21(31)37-11-25(26,27)28/h5-6,12-18,21H,7-11H2,1-4H3,(H,29,32)(H,30,33)/t12-,13+,14-,15-,16-,17+,18-,21?/m0/s1
InChIKeyZRCFAPNNNNUFFD-KAKSBQKKSA-N
XLogP2.13
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 166466435) is tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](C(OCC(F)(F)F)N1C(=O)OC(C)(C)C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is ZRCFAPNNNNUFFD-KAKSBQKKSA-N. The full InChI is InChI=1S/C25H34F3N3O7/c1-24(2,3)38-23(35)31-18(20(33)30-15(22(34)36-4)10-14-7-8-29-19(14)32)16-12-5-6-13(9-12)17(16)21(31)37-11-25(26,27)28/h5-6,12-18,21H,7-11H2,1-4H3,(H,29,32)(H,30,33)/t12-,13+,14-,15-,16-,17+,18-,21?/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 545.56 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 166466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).