tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate

C21H24BrF2N3O2 — CID 86681336

IUPACtert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate
SMILESC=CCC[C@@H](c1cccc(F)c1F)[C@H](NC(=O)OC(C)(C)C)c1nccnc1Br
InChIInChI=1S/C21H24BrF2N3O2/c1-5-6-8-14(13-9-7-10-15(23)16(13)24)17(18-19(22)26-12-11-25-18)27-20(28)29-21(2,3)4/h5,7,9-12,14,17H,1,6,8H2,2-4H3,(H,27,28)/t14-,17-/m0/s1
InChIKeyRPJFUCNCNXDPKX-YOEHRIQHSA-N
MW468.34 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate

tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate (PubChem CID 86681336) has the molecular formula C21H24BrF2N3O2 and a molecular weight of 468.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate
PubChem CID86681336
Molecular FormulaC21H24BrF2N3O2
Molecular Weight468.34 g/mol
Exact Mass467.10
IUPAC Nametert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate
SMILESC=CCC[C@@H](c1cccc(F)c1F)[C@H](NC(=O)OC(C)(C)C)c1nccnc1Br
InChIInChI=1S/C21H24BrF2N3O2/c1-5-6-8-14(13-9-7-10-15(23)16(13)24)17(18-19(22)26-12-11-25-18)27-20(28)29-21(2,3)4/h5,7,9-12,14,17H,1,6,8H2,2-4H3,(H,27,28)/t14-,17-/m0/s1
InChIKeyRPJFUCNCNXDPKX-YOEHRIQHSA-N
XLogP5.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate (CID 86681336) is tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate is C=CCC[C@@H](c1cccc(F)c1F)[C@H](NC(=O)OC(C)(C)C)c1nccnc1Br.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate?
The InChIKey is RPJFUCNCNXDPKX-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H24BrF2N3O2/c1-5-6-8-14(13-9-7-10-15(23)16(13)24)17(18-19(22)26-12-11-25-18)27-20(28)29-21(2,3)4/h5,7,9-12,14,17H,1,6,8H2,2-4H3,(H,27,28)/t14-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate?
tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate has a molecular weight of 468.34 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enyl]carbamate is sourced from PubChem (CID 86681336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).