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

C19H23FN2O3 — CID 24807795

IUPACtert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23FN2O3/c1-19(2,3)25-18(24)22-16-12-5-4-11(10-12)15(16)17(23)21-14-8-6-13(20)7-9-14/h4-9,11-12,15-16H,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+,15?,16?/m0/s1
InChIKeyXCXIITANTXFPIJ-YNQUZJHLSA-N
MW346.40 g/mol
LogP3.48
Rot. Bonds3

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

tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 24807795) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID24807795
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Nametert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23FN2O3/c1-19(2,3)25-18(24)22-16-12-5-4-11(10-12)15(16)17(23)21-14-8-6-13(20)7-9-14/h4-9,11-12,15-16H,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+,15?,16?/m0/s1
InChIKeyXCXIITANTXFPIJ-YNQUZJHLSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 163395839
(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
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 167111093
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 121237315
tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163396098
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 138111729
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
tert-butyl N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 107240495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 24807795) is tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is CC(C)(C)OC(=O)NC1C(C(=O)Nc2ccc(F)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is XCXIITANTXFPIJ-YNQUZJHLSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-19(2,3)25-18(24)22-16-12-5-4-11(10-12)15(16)17(23)21-14-8-6-13(20)7-9-14/h4-9,11-12,15-16H,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,12+,15?,16?/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 346.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 24807795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).