dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate

C26H25NO4 — CID 7103623

IUPACdimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyXDOUZRIKRGQXKJ-UEQSERJNSA-N
MW415.49 g/mol
LogP4.57
Rot. Bonds5

About dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate

dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate (PubChem CID 7103623) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate
PubChem CID7103623
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namedimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyXDOUZRIKRGQXKJ-UEQSERJNSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,4S)-4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218607
2-[(2S,5S)-5-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 137640032
2(3H)-Furanone, dihydro-4-phenyl-3-((4-phenyl-1-piperazinyl)methyl)-
CID 3062958
2-[(2R,3R)-1-[4-[(2-methylphenyl)methyl]phenyl]-3-phenylpyrrolidin-2-yl]acetic acid
CID 137646043
2-[(2S,4R)-1-[4-[(2-methylphenyl)methyl]phenyl]-4-phenylpyrrolidin-2-yl]acetic acid
CID 137655097
methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate
CID 16759866
Dimethyl {[2-(4-fluorophenyl)-2,3-dihydro-1h-isoindol-1-yl]methyl}propanedioate
CID 167313340
Diethyl 1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 266397
ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate
CID 18396987
methyl 2-((2R,4R)-4-fluoro-1-(4-(2-methylbenzyl)phenyl)pyrrolidin-2-yl)acetate
CID 67092869
2-(2-Fluorophenyl)-3,4-diphenyl-1,2-oxazolidin-5-one
CID 68119455
Methyl 2-[4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate
CID 77224742

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate (CID 7103623) is dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is XDOUZRIKRGQXKJ-UEQSERJNSA-N. The full InChI is InChI=1S/C26H25NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate?
dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4R,5S)-1,2,5-triphenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 7103623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).