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

C17H26N2O7 — CID 122480529

IUPAC4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOCCNC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C17H26N2O7/c1-11(2)17(23)19-10-12(26-15(21)6-5-14(20)25-4)9-13(19)16(22)18-7-8-24-3/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5+/t12-,13+/m1/s1
InChIKeyKDDGEOAEQRGLDU-PBJSTTKNSA-N
MW370.40 g/mol
LogP-0.35
Rot. Bonds8

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

4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122480529) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122480529
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOCCNC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C17H26N2O7/c1-11(2)17(23)19-10-12(26-15(21)6-5-14(20)25-4)9-13(19)16(22)18-7-8-24-3/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5+/t12-,13+/m1/s1
InChIKeyKDDGEOAEQRGLDU-PBJSTTKNSA-N
XLogP-0.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482376
4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482295
4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 145134579
(2S,4S)-4-amino-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 118760263
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
(2S,4S)-1-N-ethyl-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110198415
(2R,4S)-N-(2-methoxyethyl)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 7412355
N-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142100
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 171142116
4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480526
(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198380

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122480529) is 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COCCNC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C.
What is the InChIKey of 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is KDDGEOAEQRGLDU-PBJSTTKNSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-11(2)17(23)19-10-12(26-15(21)6-5-14(20)25-4)9-13(19)16(22)18-7-8-24-3/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5+/t12-,13+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 370.40 g/mol, XLogP of -0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122480529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).