2-bromoethyl 3-aminopropanoate

C5H10BrNO2 — CID 15703163

IUPAC2-bromoethyl 3-aminopropanoate
SMILESNCCC(=O)OCCBr
InChIInChI=1S/C5H10BrNO2/c6-2-4-9-5(8)1-3-7/h1-4,7H2
InChIKeyPUXYDVCAUOPOOZ-UHFFFAOYSA-N
MW196.04 g/mol
LogP0.27
Rot. Bonds4

About 2-bromoethyl 3-aminopropanoate

2-bromoethyl 3-aminopropanoate (PubChem CID 15703163) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is 2-bromoethyl 3-aminopropanoate.

Molecular Properties

Compound Name2-bromoethyl 3-aminopropanoate
PubChem CID15703163
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Name2-bromoethyl 3-aminopropanoate
SMILESNCCC(=O)OCCBr
InChIInChI=1S/C5H10BrNO2/c6-2-4-9-5(8)1-3-7/h1-4,7H2
InChIKeyPUXYDVCAUOPOOZ-UHFFFAOYSA-N
XLogP0.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
2-hydroxyethyl 3-aminopropanoate
CID 22321350
2-acetyloxyethyl 3-aminopropanoate
CID 22321345
2-bromoethyl hexanoate
CID 22688
bis(2-aminoethyl) butanedioate
CID 12073124
2-bromoethyl 3-phenylpropanoate
CID 101450584
bis(3-bromopropyl) hexanedioate
CID 11188379
bis(4-bromobutyl) butanedioate
CID 90257094
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
but-3-ynyl 3-aminopropanoate
CID 50938564
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-aminopropanoate
CID 169082303
2-fluoroethyl 6-bromohexanoate
CID 9846

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 3-aminopropanoate?
The IUPAC name of 2-bromoethyl 3-aminopropanoate (CID 15703163) is 2-bromoethyl 3-aminopropanoate.
What is the SMILES notation for 2-bromoethyl 3-aminopropanoate?
The canonical SMILES for 2-bromoethyl 3-aminopropanoate is NCCC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl 3-aminopropanoate?
The InChIKey is PUXYDVCAUOPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c6-2-4-9-5(8)1-3-7/h1-4,7H2.
What are the key properties of 2-bromoethyl 3-aminopropanoate?
2-bromoethyl 3-aminopropanoate has a molecular weight of 196.04 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 3-aminopropanoate is sourced from PubChem (CID 15703163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).