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

C21H27BrF2N2O3 — CID 69370936

IUPACtert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
SMILESCC=C[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H27BrF2N2O3/c1-5-6-16(14-7-9-15(22)10-8-14)17(25-19(28)29-20(2,3)4)18(27)26-12-11-21(23,24)13-26/h5-10,16-17H,11-13H2,1-4H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyWOYWQJUXDJSDBA-IRXDYDNUSA-N
MW473.36 g/mol
LogP4.87
Rot. Bonds5

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

tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate (PubChem CID 69370936) has the molecular formula C21H27BrF2N2O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
PubChem CID69370936
Molecular FormulaC21H27BrF2N2O3
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
SMILESCC=C[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H27BrF2N2O3/c1-5-6-16(14-7-9-15(22)10-8-14)17(25-19(28)29-20(2,3)4)18(27)26-12-11-21(23,24)13-26/h5-10,16-17H,11-13H2,1-4H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyWOYWQJUXDJSDBA-IRXDYDNUSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate (CID 69370936) is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate is CC=C[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
The InChIKey is WOYWQJUXDJSDBA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27BrF2N2O3/c1-5-6-16(14-7-9-15(22)10-8-14)17(25-19(28)29-20(2,3)4)18(27)26-12-11-21(23,24)13-26/h5-10,16-17H,11-13H2,1-4H3,(H,25,28)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate has a molecular weight of 473.36 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 69370936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).