dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate

C29H28N2O6 — CID 12008495

IUPACdimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)N(C(=O)c2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C29H28N2O6/c1-36-28(34)24-23(19-18-20-12-6-3-7-13-20)30(26(32)21-14-8-4-9-15-21)31(25(24)29(35)37-2)27(33)22-16-10-5-11-17-22/h3-17,23-25H,18-19H2,1-2H3/t23-,24-,25+/m0/s1
InChIKeyLMWCEWBAXHEGIE-CCDWMCETSA-N
MW500.55 g/mol
LogP3.53
Rot. Bonds7

About dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate

dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate (PubChem CID 12008495) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate
PubChem CID12008495
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Namedimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)N(C(=O)c2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C29H28N2O6/c1-36-28(34)24-23(19-18-20-12-6-3-7-13-20)30(26(32)21-14-8-4-9-15-21)31(25(24)29(35)37-2)27(33)22-16-10-5-11-17-22/h3-17,23-25H,18-19H2,1-2H3/t23-,24-,25+/m0/s1
InChIKeyLMWCEWBAXHEGIE-CCDWMCETSA-N
XLogP3.53
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Butanedioic acid, (1-benzoyl-2,2-dimethylhydrazino)-, dimethyl ester
CID 13670226
dimethyl (3R,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852749
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852750
dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 10938480
N-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-N-[(1S)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 11247724
dimethyl (4R,6S,7S,8R)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008491
dimethyl (4R,6S,7S,8S)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008492
ethyl 2-[(2R,4S)-3-benzoyl-4-benzyl-5-oxo-2-propan-2-yl-1,3-oxazolidin-4-yl]acetate
CID 12143854
ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate
CID 15547633
dimethyl (4R,6R,7S,8S)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15880038
methyl (2S)-2-[[(3R)-3-benzamido-2,2-dimethyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 44191639
methyl (2S)-2-[[(3S)-3-benzamido-2,2-dimethyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 44191889

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate (CID 12008495) is dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate is COC(=O)[C@H]1[C@H](CCc2ccccc2)N(C(=O)c2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate?
The InChIKey is LMWCEWBAXHEGIE-CCDWMCETSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-36-28(34)24-23(19-18-20-12-6-3-7-13-20)30(26(32)21-14-8-4-9-15-21)31(25(24)29(35)37-2)27(33)22-16-10-5-11-17-22/h3-17,23-25H,18-19H2,1-2H3/t23-,24-,25+/m0/s1.
What are the key properties of dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate?
dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate is sourced from PubChem (CID 12008495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).