[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C17H19BrN2O4 — CID 7486431

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NC1CCCC1
InChIInChI=1S/C17H19BrN2O4/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-15(21)20-17(23)19-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,19,20,21,23)/b10-7+
InChIKeyKKFFPUPMZXKDHZ-JXMROGBWSA-N
MW395.25 g/mol
LogP2.77
Rot. Bonds5

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7486431) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7486431
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NC1CCCC1
InChIInChI=1S/C17H19BrN2O4/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-15(21)20-17(23)19-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,19,20,21,23)/b10-7+
InChIKeyKKFFPUPMZXKDHZ-JXMROGBWSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6059042
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3657721
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568538
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649343
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 24687592
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787917
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 55317696

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7486431) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is KKFFPUPMZXKDHZ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-15(21)20-17(23)19-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,19,20,21,23)/b10-7+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 395.25 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7486431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).