tert-butyl 4-amino-2-bromobutanoate

C8H16BrNO2 — CID 57000129

IUPACtert-butyl 4-amino-2-bromobutanoate
SMILESCC(C)(C)OC(=O)C(Br)CCN
InChIInChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)6(9)4-5-10/h6H,4-5,10H2,1-3H3
InChIKeyQNTVUKQJLWXZMD-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl 4-amino-2-bromobutanoate

tert-butyl 4-amino-2-bromobutanoate (PubChem CID 57000129) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is tert-butyl 4-amino-2-bromobutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-bromobutanoate
PubChem CID57000129
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametert-butyl 4-amino-2-bromobutanoate
SMILESCC(C)(C)OC(=O)C(Br)CCN
InChIInChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)6(9)4-5-10/h6H,4-5,10H2,1-3H3
InChIKeyQNTVUKQJLWXZMD-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.44
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

ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 131740557
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl (2S)-2-bromopropanoate
CID 12882378
(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-(aminomethyl)-4-bromobutanoate
CID 87721894
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-bromobutanoate?
The IUPAC name of tert-butyl 4-amino-2-bromobutanoate (CID 57000129) is tert-butyl 4-amino-2-bromobutanoate.
What is the SMILES notation for tert-butyl 4-amino-2-bromobutanoate?
The canonical SMILES for tert-butyl 4-amino-2-bromobutanoate is CC(C)(C)OC(=O)C(Br)CCN.
What is the InChIKey of tert-butyl 4-amino-2-bromobutanoate?
The InChIKey is QNTVUKQJLWXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)6(9)4-5-10/h6H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-bromobutanoate?
tert-butyl 4-amino-2-bromobutanoate has a molecular weight of 238.12 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-bromobutanoate is sourced from PubChem (CID 57000129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).