1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C25H33NO4 — CID 134991125

IUPAC1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCO[C@@H]1C[C@@H](C(OC)(c2ccccc2)c2ccccc2)N(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H33NO4/c1-24(2,3)23(27)26-17-21(30-18-28-4)16-22(26)25(29-5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m1/s1
InChIKeyNWEZFAQDGFUGLI-YADHBBJMSA-N
MW411.54 g/mol
LogP4.21
Rot. Bonds7

About 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 134991125) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID134991125
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOCO[C@@H]1C[C@@H](C(OC)(c2ccccc2)c2ccccc2)N(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H33NO4/c1-24(2,3)23(27)26-17-21(30-18-28-4)16-22(26)25(29-5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m1/s1
InChIKeyNWEZFAQDGFUGLI-YADHBBJMSA-N
XLogP4.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 134991125) is 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is COCO[C@@H]1C[C@@H](C(OC)(c2ccccc2)c2ccccc2)N(C(=O)C(C)(C)C)C1.
What is the InChIKey of 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NWEZFAQDGFUGLI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H33NO4/c1-24(2,3)23(27)26-17-21(30-18-28-4)16-22(26)25(29-5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 411.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[methoxy(diphenyl)methyl]-4-(methoxymethoxy)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134991125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).