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

C22H36N2O8 — CID 122482295

IUPAC4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOCCN(CCOCC)C(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C22H36N2O8/c1-6-30-12-10-23(11-13-31-7-2)22(28)18-14-17(15-24(18)21(27)16(3)4)32-20(26)9-8-19(25)29-5/h8-9,16-18H,6-7,10-15H2,1-5H3/b9-8+/t17-,18+/m1/s1
InChIKeyCVJJDGKPYNZQDQ-NUQYTELCSA-N
MW456.54 g/mol
LogP0.79
Rot. Bonds13

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

4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482295) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482295
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOCCN(CCOCC)C(=O)[C@@H]1C[C@@H](OC(=O)/C=C/C(=O)OC)CN1C(=O)C(C)C
InChIInChI=1S/C22H36N2O8/c1-6-30-12-10-23(11-13-31-7-2)22(28)18-14-17(15-24(18)21(27)16(3)4)32-20(26)9-8-19(25)29-5/h8-9,16-18H,6-7,10-15H2,1-5H3/b9-8+/t17-,18+/m1/s1
InChIKeyCVJJDGKPYNZQDQ-NUQYTELCSA-N
XLogP0.79
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482295) is 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is CCOCCN(CCOCC)C(=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-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CVJJDGKPYNZQDQ-NUQYTELCSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-6-30-12-10-23(11-13-31-7-2)22(28)18-14-17(15-24(18)21(27)16(3)4)32-20(26)9-8-19(25)29-5/h8-9,16-18H,6-7,10-15H2,1-5H3/b9-8+/t17-,18+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 456.54 g/mol, XLogP of 0.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).