dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate

C26H38N2O6 — CID 15500024

IUPACdimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1CC[C@H]([C@H](c2ccccc2)C(C(=O)OC)C(=O)OC)C1=O
InChIInChI=1S/C26H38N2O6/c1-6-26(7-2,34-5)20-14-11-16-27(20)28-17-15-19(23(28)29)21(18-12-9-8-10-13-18)22(24(30)32-3)25(31)33-4/h8-10,12-13,19-22H,6-7,11,14-17H2,1-5H3/t19-,20+,21+/m1/s1
InChIKeyIDJRRIZLYNQIBN-HKBOAZHASA-N
MW474.60 g/mol
LogP3.17
Rot. Bonds10

About dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate

dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate (PubChem CID 15500024) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate
PubChem CID15500024
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Namedimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1CC[C@H]([C@H](c2ccccc2)C(C(=O)OC)C(=O)OC)C1=O
InChIInChI=1S/C26H38N2O6/c1-6-26(7-2,34-5)20-14-11-16-27(20)28-17-15-19(23(28)29)21(18-12-9-8-10-13-18)22(24(30)32-3)25(31)33-4/h8-10,12-13,19-22H,6-7,11,14-17H2,1-5H3/t19-,20+,21+/m1/s1
InChIKeyIDJRRIZLYNQIBN-HKBOAZHASA-N
XLogP3.17
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-phenyl-2-[(2R)-2-phenylpyrrolidin-1-yl]acetate
CID 102206721
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
methyl 3-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64564821
methyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylpropanoate
CID 64567719
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methylamino 2-[2-(hydroxymethyl)piperidin-1-yl]-2-phenylacetate
CID 175247187
methyl 3-(2,3-dimethylpiperidin-1-yl)-2-phenylpropanoate
CID 64566277

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate (CID 15500024) is dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate is CCC(CC)(OC)[C@@H]1CCCN1N1CC[C@H]([C@H](c2ccccc2)C(C(=O)OC)C(=O)OC)C1=O.
What is the InChIKey of dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate?
The InChIKey is IDJRRIZLYNQIBN-HKBOAZHASA-N. The full InChI is InChI=1S/C26H38N2O6/c1-6-26(7-2,34-5)20-14-11-16-27(20)28-17-15-19(23(28)29)21(18-12-9-8-10-13-18)22(24(30)32-3)25(31)33-4/h8-10,12-13,19-22H,6-7,11,14-17H2,1-5H3/t19-,20+,21+/m1/s1.
What are the key properties of dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate?
dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate has a molecular weight of 474.60 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate is sourced from PubChem (CID 15500024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).