trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate

C20H21NO6 — CID 101216745

IUPACtrimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2cccc3ccccc23)N[C@@H]1C(=O)OC
InChIInChI=1S/C20H21NO6/c1-25-18(22)14-15(19(23)26-2)17(20(24)27-3)21-16(14)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-17,21H,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyLVKPDBDHVUMEST-YVSFHVDLSA-N
MW371.39 g/mol
LogP1.60
Rot. Bonds4

About trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate

trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 101216745) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
PubChem CID101216745
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nametrimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2cccc3ccccc23)N[C@@H]1C(=O)OC
InChIInChI=1S/C20H21NO6/c1-25-18(22)14-15(19(23)26-2)17(20(24)27-3)21-16(14)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-17,21H,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyLVKPDBDHVUMEST-YVSFHVDLSA-N
XLogP1.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.60
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

3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate
CID 132573396
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl 5-naphthalen-1-ylpyrazolidine-3-carboxylate
CID 78292345
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate
CID 101405239
methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate
CID 23270818
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 125434634
ethyl 3-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylate
CID 105360130

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate (CID 101216745) is trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2cccc3ccccc23)N[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is LVKPDBDHVUMEST-YVSFHVDLSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-18(22)14-15(19(23)26-2)17(20(24)27-3)21-16(14)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-17,21H,1-3H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 101216745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).