tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate

C16H20BrNO2 — CID 155569129

IUPACtert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OC(C)(C)C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-5-10-18(12-15(19)20-16(2,3)4)11-13-6-8-14(17)9-7-13/h1,6-9H,10-12H2,2-4H3
InChIKeyQGBVLIXLCXGNAG-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate

tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate (PubChem CID 155569129) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate
PubChem CID155569129
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OC(C)(C)C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO2/c1-5-10-18(12-15(19)20-16(2,3)4)11-13-6-8-14(17)9-7-13/h1,6-9H,10-12H2,2-4H3
InChIKeyQGBVLIXLCXGNAG-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate (CID 155569129) is tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate is C#CCN(CC(=O)OC(C)(C)C)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate?
The InChIKey is QGBVLIXLCXGNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-5-10-18(12-15(19)20-16(2,3)4)11-13-6-8-14(17)9-7-13/h1,6-9H,10-12H2,2-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate?
tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate has a molecular weight of 338.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate is sourced from PubChem (CID 155569129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).