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

C11H18N2O3 — CID 11042424

IUPACethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C11H18N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h3-4,8-9H,2,5-7,12H2,1H3,(H,13,15)/b4-3+/t8-,9+/m0/s1
InChIKeyNLFHTKSVKMJEGA-DXMIZCBPSA-N
MW226.28 g/mol
LogP-0.04
Rot. Bonds5

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

ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11042424) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID11042424
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C11H18N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h3-4,8-9H,2,5-7,12H2,1H3,(H,13,15)/b4-3+/t8-,9+/m0/s1
InChIKeyNLFHTKSVKMJEGA-DXMIZCBPSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.04
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11042424) is ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](N)C[C@@H]1CCNC1=O.
What is the InChIKey of ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is NLFHTKSVKMJEGA-DXMIZCBPSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h3-4,8-9H,2,5-7,12H2,1H3,(H,13,15)/b4-3+/t8-,9+/m0/s1.
What are the key properties of ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 226.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).