dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate

C18H19NO4 — CID 12012187

IUPACdimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C18H19NO4/c1-22-17(20)14-10-15(18(21)23-2)19-16(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyJPZNQSAKTFJMRE-JYJNAYRXSA-N
MW313.35 g/mol
LogP2.20
Rot. Bonds3

About dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate

dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 12012187) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID12012187
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C18H19NO4/c1-22-17(20)14-10-15(18(21)23-2)19-16(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyJPZNQSAKTFJMRE-JYJNAYRXSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945191
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134956764
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957508
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3,5-diphenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957509
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957510
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957512
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate (CID 12012187) is dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccc3ccccc3c2)N1.
What is the InChIKey of dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is JPZNQSAKTFJMRE-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)14-10-15(18(21)23-2)19-16(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 12012187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).