1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate

C10H18BrNO4 — CID 174723568

IUPAC1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(CCN)C(=O)OBr
InChIInChI=1S/C10H18BrNO4/c1-9(2,3)15-7(13)10(4,5-6-12)8(14)16-11/h5-6,12H2,1-4H3
InChIKeyHEXIUDIBEJDGJW-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.54
Rot. Bonds4

About 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate

1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate (PubChem CID 174723568) has the molecular formula C10H18BrNO4 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
PubChem CID174723568
Molecular FormulaC10H18BrNO4
Molecular Weight296.16 g/mol
Exact Mass295.04
IUPAC Name1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(CCN)C(=O)OBr
InChIInChI=1S/C10H18BrNO4/c1-9(2,3)15-7(13)10(4,5-6-12)8(14)16-11/h5-6,12H2,1-4H3
InChIKeyHEXIUDIBEJDGJW-UHFFFAOYSA-N
XLogP1.54
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-(2-aminoethyl)-2-methylbutanedioate;hydrochloride
CID 158367193
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
CID 174505401
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174484688
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
CID 19360445
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713

Frequently Asked Questions

What is the IUPAC name of 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate?
The IUPAC name of 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate (CID 174723568) is 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate.
What is the SMILES notation for 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate?
The canonical SMILES for 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate is CC(C)(C)OC(=O)C(C)(CCN)C(=O)OBr.
What is the InChIKey of 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate?
The InChIKey is HEXIUDIBEJDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO4/c1-9(2,3)15-7(13)10(4,5-6-12)8(14)16-11/h5-6,12H2,1-4H3.
What are the key properties of 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate?
1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate has a molecular weight of 296.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate is sourced from PubChem (CID 174723568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).