ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C20H22BrFN2O4 — CID 6476904

IUPACethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C20H22BrFN2O4/c1-2-28-19(26)8-5-15(12-14-9-10-23-20(14)27)24-18(25)7-4-13-3-6-17(22)16(21)11-13/h3-8,11,14-15H,2,9-10,12H2,1H3,(H,23,27)(H,24,25)/b7-4+,8-5+/t14-,15+/m0/s1
InChIKeyCTSASDGCROCFDK-DZPAJJIOSA-N
MW453.31 g/mol
LogP2.73
Rot. Bonds8

About ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476904) has the molecular formula C20H22BrFN2O4 and a molecular weight of 453.31 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476904
Molecular FormulaC20H22BrFN2O4
Molecular Weight453.31 g/mol
Exact Mass452.07
IUPAC Nameethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C20H22BrFN2O4/c1-2-28-19(26)8-5-15(12-14-9-10-23-20(14)27)24-18(25)7-4-13-3-6-17(22)16(21)11-13/h3-8,11,14-15H,2,9-10,12H2,1H3,(H,23,27)(H,24,25)/b7-4+,8-5+/t14-,15+/m0/s1
InChIKeyCTSASDGCROCFDK-DZPAJJIOSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476904) is ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is CTSASDGCROCFDK-DZPAJJIOSA-N. The full InChI is InChI=1S/C20H22BrFN2O4/c1-2-28-19(26)8-5-15(12-14-9-10-23-20(14)27)24-18(25)7-4-13-3-6-17(22)16(21)11-13/h3-8,11,14-15H,2,9-10,12H2,1H3,(H,23,27)(H,24,25)/b7-4+,8-5+/t14-,15+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 453.31 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).