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'}

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Related Compounds

CID 25022489
CID 25022489
CID 168181339
CID 168181339
CID 168182173
CID 168182173
CID 168183041
CID 168183041
CID 168183498
CID 168183498
CID 178341408
CID 178341408
CID 178341410
CID 178341410
CID 9949254
CID 9949254
CID 10861481
CID 10861481
CID 10903510
CID 10903510
CID 11014065
CID 11014065
CID 11042424
CID 11042424

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).