2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

C22H24N2O7 — CID 101074735

IUPAC2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C22H24N2O7/c1-4-31-21(25)20-17(14-10-12-16(29-2)13-11-14)19(24(27)28)18(23(20)22(26)30-3)15-8-6-5-7-9-15/h5-13,17-20H,4H2,1-3H3/t17-,18-,19-,20-/m0/s1
InChIKeyANSGNHXWYDRIAK-MUGJNUQGSA-N
MW428.44 g/mol
LogP3.18
Rot. Bonds6

About 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 101074735) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID101074735
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C22H24N2O7/c1-4-31-21(25)20-17(14-10-12-16(29-2)13-11-14)19(24(27)28)18(23(20)22(26)30-3)15-8-6-5-7-9-15/h5-13,17-20H,4H2,1-3H3/t17-,18-,19-,20-/m0/s1
InChIKeyANSGNHXWYDRIAK-MUGJNUQGSA-N
XLogP3.18
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (CID 101074735) is 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ANSGNHXWYDRIAK-MUGJNUQGSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-4-31-21(25)20-17(14-10-12-16(29-2)13-11-14)19(24(27)28)18(23(20)22(26)30-3)15-8-6-5-7-9-15/h5-13,17-20H,4H2,1-3H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (2S,3R,4S,5S)-3-(4-methoxyphenyl)-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101074735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).