butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate

C15H19BrFNO2 — CID 137379225

IUPACbutyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCCCC)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-3-5-7-20-15(19)18-14(6-4-2)11-8-12(16)10-13(17)9-11/h4,8-10,14H,2-3,5-7H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXBTGZIWNBSLSBD-AWEZNQCLSA-N
MW344.22 g/mol
LogP4.73
Rot. Bonds7

About butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate

butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate (PubChem CID 137379225) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
PubChem CID137379225
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Namebutyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCCCC)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-3-5-7-20-15(19)18-14(6-4-2)11-8-12(16)10-13(17)9-11/h4,8-10,14H,2-3,5-7H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXBTGZIWNBSLSBD-AWEZNQCLSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate (CID 137379225) is butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate is C=CC[C@H](NC(=O)OCCCC)c1cc(F)cc(Br)c1.
What is the InChIKey of butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is XBTGZIWNBSLSBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-3-5-7-20-15(19)18-14(6-4-2)11-8-12(16)10-13(17)9-11/h4,8-10,14H,2-3,5-7H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate?
butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 344.22 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 137379225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).