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'}

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Related Compounds

(5-carbamoylpyrrolidin-3-yl) carbamate
CID 21292973
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122482302
(2S)-4-ethylpyrrolidine-2-carboxamide
CID 130681578
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
4-methylpyrrolidine-2-carboxamide;hydrochloride
CID 175423092
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
(2S,4S)-N,4-dimethoxypyrrolidine-2-carboxamide;hydrochloride
CID 130657923
(2R,4R)-4-aminopyrrolidine-2-carboxamide
CID 58079537
4-aminopyrrolidine-2-carboxamide
CID 54213841

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).