ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C20H21BrN2O5 — CID 20595643

IUPACethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H21BrN2O5/c1-2-27-18(24)6-4-15(10-12-7-8-22-19(12)25)23-20(26)17-11-13-9-14(21)3-5-16(13)28-17/h3-6,9,11-12,15H,2,7-8,10H2,1H3,(H,22,25)(H,23,26)/b6-4+
InChIKeyCDTZGKDMBHFTQZ-GQCTYLIASA-N
MW449.30 g/mol
LogP2.94
Rot. Bonds7

About ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 20595643) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID20595643
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Nameethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H21BrN2O5/c1-2-27-18(24)6-4-15(10-12-7-8-22-19(12)25)23-20(26)17-11-13-9-14(21)3-5-16(13)28-17/h3-6,9,11-12,15H,2,7-8,10H2,1H3,(H,22,25)(H,23,26)/b6-4+
InChIKeyCDTZGKDMBHFTQZ-GQCTYLIASA-N
XLogP2.94
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595646
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476908
ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
ethyl (E)-4-[(5-methoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102646
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
ethyl (E)-4-[[2-(3-methoxyphenoxy)acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595623
ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595651
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
CID 59120379
CID 59120379
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11226967

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 20595643) is ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is CDTZGKDMBHFTQZ-GQCTYLIASA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-2-27-18(24)6-4-15(10-12-7-8-22-19(12)25)23-20(26)17-11-13-9-14(21)3-5-16(13)28-17/h3-6,9,11-12,15H,2,7-8,10H2,1H3,(H,22,25)(H,23,26)/b6-4+.
What are the key properties of ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 449.30 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 20595643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).