[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

C23H29NO3 — CID 97406726

IUPAC[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-17-13-18(2)15-20(14-17)23(25)24-10-9-22(27-12-11-26-3)21(24)16-19-7-5-4-6-8-19/h4-8,13-15,21-22H,9-12,16H2,1-3H3/t21-,22+/m0/s1
InChIKeyUFCUIIPZZZBFDZ-FCHUYYIVSA-N
MW367.49 g/mol
LogP3.79
Rot. Bonds7

About [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 97406726) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID97406726
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-17-13-18(2)15-20(14-17)23(25)24-10-9-22(27-12-11-26-3)21(24)16-19-7-5-4-6-8-19/h4-8,13-15,21-22H,9-12,16H2,1-3H3/t21-,22+/m0/s1
InChIKeyUFCUIIPZZZBFDZ-FCHUYYIVSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 131697074
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470128
[(2S,3S)-2-benzyl-3-ethoxypyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470463
(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
CID 124795214
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683149
[(2S,3S)-2-benzyl-3-methoxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97470449
[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 97406726) is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone is COCCO[C@@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is UFCUIIPZZZBFDZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H29NO3/c1-17-13-18(2)15-20(14-17)23(25)24-10-9-22(27-12-11-26-3)21(24)16-19-7-5-4-6-8-19/h4-8,13-15,21-22H,9-12,16H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 367.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 97406726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).