ethyl 5-amino-5-bromopentanoate

C7H14BrNO2 — CID 88722728

IUPACethyl 5-amino-5-bromopentanoate
SMILESCCOC(=O)CCCC(N)Br
InChIInChI=1S/C7H14BrNO2/c1-2-11-7(10)5-3-4-6(8)9/h6H,2-5,9H2,1H3
InChIKeyYRTPRWRIVWNZPI-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.40
Rot. Bonds5

About ethyl 5-amino-5-bromopentanoate

ethyl 5-amino-5-bromopentanoate (PubChem CID 88722728) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is ethyl 5-amino-5-bromopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-bromopentanoate
PubChem CID88722728
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Nameethyl 5-amino-5-bromopentanoate
SMILESCCOC(=O)CCCC(N)Br
InChIInChI=1S/C7H14BrNO2/c1-2-11-7(10)5-3-4-6(8)9/h6H,2-5,9H2,1H3
InChIKeyYRTPRWRIVWNZPI-UHFFFAOYSA-N
XLogP1.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl 2-methylhexanedioate
CID 568427
diethyl 3-methylheptanedioate
CID 121008602
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
diethyl icosanedioate
CID 5058538
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-bromopentanoate?
The IUPAC name of ethyl 5-amino-5-bromopentanoate (CID 88722728) is ethyl 5-amino-5-bromopentanoate.
What is the SMILES notation for ethyl 5-amino-5-bromopentanoate?
The canonical SMILES for ethyl 5-amino-5-bromopentanoate is CCOC(=O)CCCC(N)Br.
What is the InChIKey of ethyl 5-amino-5-bromopentanoate?
The InChIKey is YRTPRWRIVWNZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-2-11-7(10)5-3-4-6(8)9/h6H,2-5,9H2,1H3.
What are the key properties of ethyl 5-amino-5-bromopentanoate?
ethyl 5-amino-5-bromopentanoate has a molecular weight of 224.10 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-bromopentanoate is sourced from PubChem (CID 88722728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).