dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate

C18H25NO4 — CID 10615591

IUPACdimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)C1(C)CCC(C)(C(=O)OC)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(14-9-7-6-8-10-14)19-17(2,15(20)22-4)11-12-18(19,3)16(21)23-5/h6-10,13H,11-12H2,1-5H3/t13-,17?,18?/m0/s1
InChIKeyDOISNHFAJUOGFT-TZYSRNFLSA-N
MW319.40 g/mol
LogP2.71
Rot. Bonds4

About dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate

dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate (PubChem CID 10615591) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
PubChem CID10615591
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namedimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)C1(C)CCC(C)(C(=O)OC)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(14-9-7-6-8-10-14)19-17(2,15(20)22-4)11-12-18(19,3)16(21)23-5/h6-10,13H,11-12H2,1-5H3/t13-,17?,18?/m0/s1
InChIKeyDOISNHFAJUOGFT-TZYSRNFLSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
CID 101492863
dimethyl (2R,6R)-2,6-dimethyl-1-(1-phenylethoxy)piperidine-2,6-dicarboxylate
CID 101274504
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 90166249
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
CID 101111302
methyl (2R)-2,5,5-trimethyl-1-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 174869062
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The IUPAC name of dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate (CID 10615591) is dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate is COC(=O)C1(C)CCC(C)(C(=O)OC)N1[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
The InChIKey is DOISNHFAJUOGFT-TZYSRNFLSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(14-9-7-6-8-10-14)19-17(2,15(20)22-4)11-12-18(19,3)16(21)23-5/h6-10,13H,11-12H2,1-5H3/t13-,17?,18?/m0/s1.
What are the key properties of dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate?
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 10615591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).