methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate

C14H16BrNO3 — CID 54978951

IUPACmethyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-16(9-8-14(18)19-2)13(17)7-6-11-4-3-5-12(15)10-11/h3-7,10H,8-9H2,1-2H3/b7-6+
InChIKeyVRCTYHRQVBAIOY-VOTSOKGWSA-N
MW326.19 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate

methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate (PubChem CID 54978951) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
PubChem CID54978951
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-16(9-8-14(18)19-2)13(17)7-6-11-4-3-5-12(15)10-11/h3-7,10H,8-9H2,1-2H3/b7-6+
InChIKeyVRCTYHRQVBAIOY-VOTSOKGWSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.48
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

methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 2450532
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 7974173
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate (CID 54978951) is methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate?
The InChIKey is VRCTYHRQVBAIOY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-16(9-8-14(18)19-2)13(17)7-6-11-4-3-5-12(15)10-11/h3-7,10H,8-9H2,1-2H3/b7-6+.
What are the key properties of methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate?
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate has a molecular weight of 326.19 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate is sourced from PubChem (CID 54978951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).