ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate

C16H20BrNO3 — CID 61022441

IUPACethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H20BrNO3/c1-4-21-16(20)11-18(12(2)3)15(19)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11H2,1-3H3/b10-7+
InChIKeyJFFUILAJVYLVET-JXMROGBWSA-N
MW354.24 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate

ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 61022441) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
PubChem CID61022441
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H20BrNO3/c1-4-21-16(20)11-18(12(2)3)15(19)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11H2,1-3H3/b10-7+
InChIKeyJFFUILAJVYLVET-JXMROGBWSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
CID 79723037
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
ethyl 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]acetate
CID 62958002
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate (CID 61022441) is ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)/C=C/c1ccc(Br)cc1)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is JFFUILAJVYLVET-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-4-21-16(20)11-18(12(2)3)15(19)10-7-13-5-8-14(17)9-6-13/h5-10,12H,4,11H2,1-3H3/b10-7+.
What are the key properties of ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 354.24 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61022441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).