3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate

C22H24BrNO6 — CID 132573396

IUPAC3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccc3ccccc3c2Br)N[C@H]1C(=O)OC
InChIInChI=1S/C22H24BrNO6/c1-4-29-20(25)15-16(21(26)30-5-2)19(22(27)28-3)24-18(15)14-11-10-12-8-6-7-9-13(12)17(14)23/h6-11,15-16,18-19,24H,4-5H2,1-3H3/t15-,16+,18+,19+/m0/s1
InChIKeyPOZPXEMTIUIYBW-QFHJOOASSA-N
MW478.34 g/mol
LogP3.15
Rot. Bonds6

About 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate (PubChem CID 132573396) has the molecular formula C22H24BrNO6 and a molecular weight of 478.34 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID132573396
Molecular FormulaC22H24BrNO6
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccc3ccccc3c2Br)N[C@H]1C(=O)OC
InChIInChI=1S/C22H24BrNO6/c1-4-29-20(25)15-16(21(26)30-5-2)19(22(27)28-3)24-18(15)14-11-10-12-8-6-7-9-13(12)17(14)23/h6-11,15-16,18-19,24H,4-5H2,1-3H3/t15-,16+,18+,19+/m0/s1
InChIKeyPOZPXEMTIUIYBW-QFHJOOASSA-N
XLogP3.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
CID 101216745
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
ethyl 3-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylate
CID 105360130
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
6-(1-bromonaphthalen-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91075244
1-bromonaphthalene;ethyl acetate
CID 174701455
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate (CID 132573396) is 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccc3ccccc3c2Br)N[C@H]1C(=O)OC.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is POZPXEMTIUIYBW-QFHJOOASSA-N. The full InChI is InChI=1S/C22H24BrNO6/c1-4-29-20(25)15-16(21(26)30-5-2)19(22(27)28-3)24-18(15)14-11-10-12-8-6-7-9-13(12)17(14)23/h6-11,15-16,18-19,24H,4-5H2,1-3H3/t15-,16+,18+,19+/m0/s1.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 478.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 132573396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).