methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate

C13H16BrNO4 — CID 54942022

IUPACmethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1ccc(Br)o1)C(C)C
InChIInChI=1S/C13H16BrNO4/c1-9(2)15(8-13(17)18-3)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3/b7-5+
InChIKeyPWOHVDCKXWWECY-FNORWQNLSA-N
MW330.18 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate

methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 54942022) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
PubChem CID54942022
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1ccc(Br)o1)C(C)C
InChIInChI=1S/C13H16BrNO4/c1-9(2)15(8-13(17)18-3)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3/b7-5+
InChIKeyPWOHVDCKXWWECY-FNORWQNLSA-N
XLogP2.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
3-(5-bromofuran-2-yl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940066
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393
3-(5-bromofuran-2-yl)-N,N-diethylprop-2-enamide
CID 76872023
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
CID 54900830
3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 113351113
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate (CID 54942022) is methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)/C=C/c1ccc(Br)o1)C(C)C.
What is the InChIKey of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is PWOHVDCKXWWECY-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-9(2)15(8-13(17)18-3)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3/b7-5+.
What are the key properties of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 330.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 54942022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).