tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate

C20H23F3N2O3S — CID 163395839

IUPACtert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(SC(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H23F3N2O3S/c1-19(2,3)28-18(27)25-16-12-8-7-11(9-12)15(16)17(26)24-13-5-4-6-14(10-13)29-20(21,22)23/h4-8,10-12,15-16H,9H2,1-3H3,(H,24,26)(H,25,27)/t11-,12+,15+,16-/m1/s1
InChIKeyKGUIURZVHFZTGH-GUYJKWIASA-N
MW428.48 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate

tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 163395839) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID163395839
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Nametert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(SC(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H23F3N2O3S/c1-19(2,3)28-18(27)25-16-12-8-7-11(9-12)15(16)17(26)24-13-5-4-6-14(10-13)29-20(21,22)23/h4-8,10-12,15-16H,9H2,1-3H3,(H,24,26)(H,25,27)/t11-,12+,15+,16-/m1/s1
InChIKeyKGUIURZVHFZTGH-GUYJKWIASA-N
XLogP4.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 24807795
3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167110926
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 167398174
tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 167111093
(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 170360778
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 163395839) is tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(SC(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is KGUIURZVHFZTGH-GUYJKWIASA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-19(2,3)28-18(27)25-16-12-8-7-11(9-12)15(16)17(26)24-13-5-4-6-14(10-13)29-20(21,22)23/h4-8,10-12,15-16H,9H2,1-3H3,(H,24,26)(H,25,27)/t11-,12+,15+,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 428.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 163395839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).