2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide

C28H32N2O2 — CID 140527497

IUPAC2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C28H32N2O2/c1-30-19-17-25(26(30)18-20-32-21-22-11-5-2-6-12-22)28(27(29)31,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H2,29,31)/t25-,26+/m1/s1
InChIKeyPVCQOBVAQZCVLQ-FTJBHMTQSA-N
MW428.58 g/mol
LogP4.39
Rot. Bonds9

About 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 140527497) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID140527497
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C28H32N2O2/c1-30-19-17-25(26(30)18-20-32-21-22-11-5-2-6-12-22)28(27(29)31,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H2,29,31)/t25-,26+/m1/s1
InChIKeyPVCQOBVAQZCVLQ-FTJBHMTQSA-N
XLogP4.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-amino-2-methyl-1-oxopropan-2-yl) 4-(2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 173103351
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2,2-diphenyl-2-(1-phosphanylpyrrolidin-3-yl)acetamide
CID 142893266
1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
CID 143291483
2-[(3R)-1-[7-(methylamino)heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11600092
2-[(3R)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654449
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 140527497) is 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide is CN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)[C@@H]1CCOCc1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is PVCQOBVAQZCVLQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-30-19-17-25(26(30)18-20-32-21-22-11-5-2-6-12-22)28(27(29)31,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H2,29,31)/t25-,26+/m1/s1.
What are the key properties of 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 428.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 140527497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).