tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate

C21H28BrFN2O3 — CID 69345864

IUPACtert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
SMILESC/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C21H28BrFN2O3/c1-5-6-17(14-7-9-15(22)10-8-14)18(24-20(27)28-21(2,3)4)19(26)25-12-11-16(23)13-25/h5-10,16-18H,11-13H2,1-4H3,(H,24,27)/b6-5+/t16?,17-,18-/m0/s1
InChIKeyRNBRBEMOHXZFNB-KZLYHARASA-N
MW455.37 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate (PubChem CID 69345864) has the molecular formula C21H28BrFN2O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
PubChem CID69345864
Molecular FormulaC21H28BrFN2O3
Molecular Weight455.37 g/mol
Exact Mass454.13
IUPAC Nametert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
SMILESC/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1
InChIInChI=1S/C21H28BrFN2O3/c1-5-6-17(14-7-9-15(22)10-8-14)18(24-20(27)28-21(2,3)4)19(26)25-12-11-16(23)13-25/h5-10,16-18H,11-13H2,1-4H3,(H,24,27)/b6-5+/t16?,17-,18-/m0/s1
InChIKeyRNBRBEMOHXZFNB-KZLYHARASA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
methyl (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 11625436
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
CID 139123161
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
CID 131727927
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate (CID 69345864) is tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate is C/C=C/[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)C1.
What is the InChIKey of tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The InChIKey is RNBRBEMOHXZFNB-KZLYHARASA-N. The full InChI is InChI=1S/C21H28BrFN2O3/c1-5-6-17(14-7-9-15(22)10-8-14)18(24-20(27)28-21(2,3)4)19(26)25-12-11-16(23)13-25/h5-10,16-18H,11-13H2,1-4H3,(H,24,27)/b6-5+/t16?,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate has a molecular weight of 455.37 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 69345864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).