tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate

C21H25F3N2O2 — CID 138748226

IUPACtert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate
SMILESC=C(/C=N/C(=C\C)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N2O2/c1-6-17(14-8-7-9-15(10-14)21(22,23)24)25-12-13(2)16-11-18(16)26-19(27)28-20(3,4)5/h6-10,12,16,18H,2,11H2,1,3-5H3,(H,26,27)/b17-6-,25-12+/t16-,18+/m1/s1
InChIKeyFWUPNDLEPDIHCY-MDYWGUIZSA-N
MW394.44 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate

tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate (PubChem CID 138748226) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate
PubChem CID138748226
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nametert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate
SMILESC=C(/C=N/C(=C\C)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N2O2/c1-6-17(14-8-7-9-15(10-14)21(22,23)24)25-12-13(2)16-11-18(16)26-19(27)28-20(3,4)5/h6-10,12,16,18H,2,11H2,1,3-5H3,(H,26,27)/b17-6-,25-12+/t16-,18+/m1/s1
InChIKeyFWUPNDLEPDIHCY-MDYWGUIZSA-N
XLogP5.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate (CID 138748226) is tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate is C=C(/C=N/C(=C\C)c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate?
The InChIKey is FWUPNDLEPDIHCY-MDYWGUIZSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-6-17(14-8-7-9-15(10-14)21(22,23)24)25-12-13(2)16-11-18(16)26-19(27)28-20(3,4)5/h6-10,12,16,18H,2,11H2,1,3-5H3,(H,26,27)/b17-6-,25-12+/t16-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate?
tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[3-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]iminoprop-1-en-2-yl]cyclopropyl]carbamate is sourced from PubChem (CID 138748226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).