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

C13H20N2O4 — CID 59100752

IUPACethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(C)=O
InChIInChI=1S/C13H20N2O4/c1-3-19-12(17)5-4-11(15-9(2)16)8-10-6-7-14-13(10)18/h4-5,10-11H,3,6-8H2,1-2H3,(H,14,18)(H,15,16)/b5-4+/t10-,11+/m0/s1
InChIKeyLBOAWTVNJISCCE-BXXZLRJFSA-N
MW268.31 g/mol
LogP0.14
Rot. Bonds6

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

ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 59100752) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID59100752
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(C)=O
InChIInChI=1S/C13H20N2O4/c1-3-19-12(17)5-4-11(15-9(2)16)8-10-6-7-14-13(10)18/h4-5,10-11H,3,6-8H2,1-2H3,(H,14,18)(H,15,16)/b5-4+/t10-,11+/m0/s1
InChIKeyLBOAWTVNJISCCE-BXXZLRJFSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.14
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

ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 25022487
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 25022489
methyl (2S)-2-[[(E,1S)-4-ethoxy-4-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]but-2-enyl]carbamoylamino]-4-methyl-pentanoate
CID 5271074
ethyl (Z)-4-amino-2-fluoro-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 168181339
ethyl (Z,4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 168182173
ethyl (Z,4S)-4-amino-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 168183041
ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 168183498
(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid
CID 23559815
ethyl (E)-2-methyl-3-[(2S)-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 135039747
(e)-(s)-4-((s)-2-Pent-4-ynoylamino)-5-((s)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 162787766
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 9949254
cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 10861481

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 59100752) is ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(C)=O.
What is the InChIKey of ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is LBOAWTVNJISCCE-BXXZLRJFSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-19-12(17)5-4-11(15-9(2)16)8-10-6-7-14-13(10)18/h4-5,10-11H,3,6-8H2,1-2H3,(H,14,18)(H,15,16)/b5-4+/t10-,11+/m0/s1.
What are the key properties of ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 59100752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).