4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one

C17H25NO2 — CID 94821461

IUPAC4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CC[C@H](c2ccccc2C)C1
InChIInChI=1S/C17H25NO2/c1-3-20-12-6-9-17(19)18-11-10-15(13-18)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3/t15-/m0/s1
InChIKeyMTJNKBRIDIMLEX-HNNXBMFYSA-N
MW275.39 g/mol
LogP3.13
Rot. Bonds6

About 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one

4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 94821461) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID94821461
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CC[C@H](c2ccccc2C)C1
InChIInChI=1S/C17H25NO2/c1-3-20-12-6-9-17(19)18-11-10-15(13-18)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3/t15-/m0/s1
InChIKeyMTJNKBRIDIMLEX-HNNXBMFYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 95295911
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
CID 28769074
[5-[4-(2-methylphenyl)piperidin-1-yl]-5-oxopentyl]urea
CID 56782456
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
4-ethoxy-1-[3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 81466362
(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 95596938
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717
2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone
CID 166431801
1-[3-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96580971
1-[(3R)-3-aminopiperidin-1-yl]-4-ethoxybutan-1-one
CID 102978557
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one (CID 94821461) is 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one is CCOCCCC(=O)N1CC[C@H](c2ccccc2C)C1.
What is the InChIKey of 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is MTJNKBRIDIMLEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-20-12-6-9-17(19)18-11-10-15(13-18)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 94821461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).