4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C10H14N2O5 — CID 122482201

IUPAC4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CN[C@H](C(N)=O)C1
InChIInChI=1S/C10H14N2O5/c1-16-8(13)2-3-9(14)17-6-4-7(10(11)15)12-5-6/h2-3,6-7,12H,4-5H2,1H3,(H2,11,15)/b3-2+/t6-,7+/m1/s1
InChIKeyUJVUTBIIPPDFFG-DIZYNNQWSA-N
MW242.23 g/mol
LogP-1.53
Rot. Bonds4

About 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482201) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482201
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CN[C@H](C(N)=O)C1
InChIInChI=1S/C10H14N2O5/c1-16-8(13)2-3-9(14)17-6-4-7(10(11)15)12-5-6/h2-3,6-7,12H,4-5H2,1H3,(H2,11,15)/b3-2+/t6-,7+/m1/s1
InChIKeyUJVUTBIIPPDFFG-DIZYNNQWSA-N
XLogP-1.53
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate 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 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482201) is 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1CN[C@H](C(N)=O)C1.
What is the InChIKey of 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is UJVUTBIIPPDFFG-DIZYNNQWSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-16-8(13)2-3-9(14)17-6-4-7(10(11)15)12-5-6/h2-3,6-7,12H,4-5H2,1H3,(H2,11,15)/b3-2+/t6-,7+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 242.23 g/mol, XLogP of -1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).