2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid

C13H14BrNO4 — CID 43655426

IUPAC2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H14BrNO4/c14-11-5-3-10(19-11)4-6-12(16)15(8-13(17)18)7-9-1-2-9/h3-6,9H,1-2,7-8H2,(H,17,18)/b6-4+
InChIKeyATLQTFDTIJQTTE-GQCTYLIASA-N
MW328.16 g/mol
LogP2.38
Rot. Bonds6

About 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43655426) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID43655426
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H14BrNO4/c14-11-5-3-10(19-11)4-6-12(16)15(8-13(17)18)7-9-1-2-9/h3-6,9H,1-2,7-8H2,(H,17,18)/b6-4+
InChIKeyATLQTFDTIJQTTE-GQCTYLIASA-N
XLogP2.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 43655331
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
3-(5-bromofuran-2-yl)-N,N-diethylprop-2-enamide
CID 76872023
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
CID 54900830
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
CID 54898473
(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 113351113
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 54942022
(E)-N-(cyclopropylmethyl)-3-(furan-2-yl)-N-prop-2-ynylprop-2-enamide
CID 115532594
2-[(5-bromothiophene-2-carbonyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655931
3-[3-(5-bromofuran-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110036

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid (CID 43655426) is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is ATLQTFDTIJQTTE-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-11-5-3-10(19-11)4-6-12(16)15(8-13(17)18)7-9-1-2-9/h3-6,9H,1-2,7-8H2,(H,17,18)/b6-4+.
What are the key properties of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 328.16 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43655426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).