ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C21H24N2O5 — CID 6476908

IUPACethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C21H24N2O5/c1-2-27-19(24)8-7-17(12-15-9-10-22-20(15)25)23-21(26)16-11-14-5-3-4-6-18(14)28-13-16/h3-8,11,15,17H,2,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/b8-7+/t15-,17+/m0/s1
InChIKeySJQVINWPPHUDDQ-CRLUXQHQSA-N
MW384.43 g/mol
LogP1.59
Rot. Bonds7

About ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476908) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476908
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C21H24N2O5/c1-2-27-19(24)8-7-17(12-15-9-10-22-20(15)25)23-21(26)16-11-14-5-3-4-6-18(14)28-13-16/h3-8,11,15,17H,2,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/b8-7+/t15-,17+/m0/s1
InChIKeySJQVINWPPHUDDQ-CRLUXQHQSA-N
XLogP1.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Related Compounds

ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91115141
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595643
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595646
ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
ethyl (E)-4-[[2-(3-methoxyphenoxy)acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595623
ethyl (E)-4-[(5-methoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102646

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476908) is ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is SJQVINWPPHUDDQ-CRLUXQHQSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-27-19(24)8-7-17(12-15-9-10-22-20(15)25)23-21(26)16-11-14-5-3-4-6-18(14)28-13-16/h3-8,11,15,17H,2,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/b8-7+/t15-,17+/m0/s1.
What are the key properties of ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).