tert-butyl 2-(aminomethyl)-4-bromobutanoate

C9H18BrNO2 — CID 87721894

IUPACtert-butyl 2-(aminomethyl)-4-bromobutanoate
SMILESCC(C)(C)OC(=O)C(CN)CCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7H,4-6,11H2,1-3H3
InChIKeyHVLRFBVMKZWGKN-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl 2-(aminomethyl)-4-bromobutanoate

tert-butyl 2-(aminomethyl)-4-bromobutanoate (PubChem CID 87721894) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-4-bromobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-4-bromobutanoate
PubChem CID87721894
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl 2-(aminomethyl)-4-bromobutanoate
SMILESCC(C)(C)OC(=O)C(CN)CCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7H,4-6,11H2,1-3H3
InChIKeyHVLRFBVMKZWGKN-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.69
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

tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(aminomethyl)-5-methyloctanoate
CID 154249144
tert-butyl (2S)-2-(aminomethyl)-4-hydroxy-4-methylpentanoate
CID 89058843
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-4-bromobutanoate?
The IUPAC name of tert-butyl 2-(aminomethyl)-4-bromobutanoate (CID 87721894) is tert-butyl 2-(aminomethyl)-4-bromobutanoate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-4-bromobutanoate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-4-bromobutanoate is CC(C)(C)OC(=O)C(CN)CCBr.
What is the InChIKey of tert-butyl 2-(aminomethyl)-4-bromobutanoate?
The InChIKey is HVLRFBVMKZWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7H,4-6,11H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)-4-bromobutanoate?
tert-butyl 2-(aminomethyl)-4-bromobutanoate has a molecular weight of 252.15 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-4-bromobutanoate is sourced from PubChem (CID 87721894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).