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

C16H22N2O4 — CID 162787766

IUPACethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate
SMILESC#CCCC(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O
InChIInChI=1S/C16H22N2O4/c1-3-5-6-14(19)18-13(7-8-15(20)22-4-2)11-12-9-10-17-16(12)21/h1,7-8,12-13H,4-6,9-11H2,2H3,(H,17,21)(H,18,19)/b8-7+/t12-,13+/m0/s1
InChIKeyZULBYUIYQQNREC-AHYBDNRGSA-N
MW306.36 g/mol
LogP0.53
Rot. Bonds8

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

ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate (PubChem CID 162787766) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate
PubChem CID162787766
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate
SMILESC#CCCC(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O
InChIInChI=1S/C16H22N2O4/c1-3-5-6-14(19)18-13(7-8-15(20)22-4-2)11-12-9-10-17-16(12)21/h1,7-8,12-13H,4-6,9-11H2,2H3,(H,17,21)(H,18,19)/b8-7+/t12-,13+/m0/s1
InChIKeyZULBYUIYQQNREC-AHYBDNRGSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate?
The IUPAC name of ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate (CID 162787766) is ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate is C#CCCC(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.
What is the InChIKey of ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate?
The InChIKey is ZULBYUIYQQNREC-AHYBDNRGSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-5-6-14(19)18-13(7-8-15(20)22-4-2)11-12-9-10-17-16(12)21/h1,7-8,12-13H,4-6,9-11H2,2H3,(H,17,21)(H,18,19)/b8-7+/t12-,13+/m0/s1.
What are the key properties of ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate?
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(pent-4-ynoylamino)pent-2-enoate is sourced from PubChem (CID 162787766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).