[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone

C22H28N2O3 — CID 131697305

IUPAC[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
SMILESCCc1ccc(C(=O)N2CC[C@@H](OCCOC)[C@@H]2Cc2ccccc2)cn1
InChIInChI=1S/C22H28N2O3/c1-3-19-10-9-18(16-23-19)22(25)24-12-11-21(27-14-13-26-2)20(24)15-17-7-5-4-6-8-17/h4-10,16,20-21H,3,11-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyYZDAPVJDKSCJJI-LEWJYISDSA-N
MW368.48 g/mol
LogP3.13
Rot. Bonds8

About [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone (PubChem CID 131697305) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
PubChem CID131697305
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
SMILESCCc1ccc(C(=O)N2CC[C@@H](OCCOC)[C@@H]2Cc2ccccc2)cn1
InChIInChI=1S/C22H28N2O3/c1-3-19-10-9-18(16-23-19)22(25)24-12-11-21(27-14-13-26-2)20(24)15-17-7-5-4-6-8-17/h4-10,16,20-21H,3,11-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyYZDAPVJDKSCJJI-LEWJYISDSA-N
XLogP3.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(3,5-dimethylphenyl)methanone
CID 97406726
[(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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
[(2S,3S)-2-benzyl-3-ethoxypyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470463
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
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
(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
CID 124795214
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
(2R,3R)-N-cyclopropyl-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 125236994
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97470727

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone (CID 131697305) is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone is CCc1ccc(C(=O)N2CC[C@@H](OCCOC)[C@@H]2Cc2ccccc2)cn1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The InChIKey is YZDAPVJDKSCJJI-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-19-10-9-18(16-23-19)22(25)24-12-11-21(27-14-13-26-2)20(24)15-17-7-5-4-6-8-17/h4-10,16,20-21H,3,11-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone?
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone has a molecular weight of 368.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone is sourced from PubChem (CID 131697305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).