1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one

C16H23NO3 — CID 83981268

IUPAC1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCN(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-5-15(18)12-8-9-17(11-12)14-10-13(19-2)6-7-16(14)20-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyPCCHVKLBXHOLKX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.90
Rot. Bonds6

About 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one

1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one (PubChem CID 83981268) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
PubChem CID83981268
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCN(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-5-15(18)12-8-9-17(11-12)14-10-13(19-2)6-7-16(14)20-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyPCCHVKLBXHOLKX-UHFFFAOYSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792843
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004681
1-(2,5-dimethoxyphenyl)-N-methylpiperidin-4-amine
CID 43315071
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
1-butanoyl-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 113007690
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
3-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylpropan-1-amine
CID 83981273
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
3-cyclopropyl-1-(2,5-dimethoxyphenyl)piperazine
CID 64925366
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one (CID 83981268) is 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one is CCCC(=O)C1CCN(c2cc(OC)ccc2OC)C1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one?
The InChIKey is PCCHVKLBXHOLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-5-15(18)12-8-9-17(11-12)14-10-13(19-2)6-7-16(14)20-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one?
1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 83981268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).