4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

C19H27NO3 — CID 124886513

IUPAC4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCOc1ccc([C@H]2CCCN2CC2CCC(=O)CC2)c(OC)c1
InChIInChI=1S/C19H27NO3/c1-22-16-9-10-17(19(12-16)23-2)18-4-3-11-20(18)13-14-5-7-15(21)8-6-14/h9-10,12,14,18H,3-8,11,13H2,1-2H3/t18-/m1/s1
InChIKeyHAOQESUIAYUSIO-GOSISDBHSA-N
MW317.43 g/mol
LogP3.60
Rot. Bonds5

About 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (PubChem CID 124886513) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
PubChem CID124886513
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCOc1ccc([C@H]2CCCN2CC2CCC(=O)CC2)c(OC)c1
InChIInChI=1S/C19H27NO3/c1-22-16-9-10-17(19(12-16)23-2)18-4-3-11-20(18)13-14-5-7-15(21)8-6-14/h9-10,12,14,18H,3-8,11,13H2,1-2H3/t18-/m1/s1
InChIKeyHAOQESUIAYUSIO-GOSISDBHSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
4-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94385398
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
CID 8834922
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42954924

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The IUPAC name of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (CID 124886513) is 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is COc1ccc([C@H]2CCCN2CC2CCC(=O)CC2)c(OC)c1.
What is the InChIKey of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The InChIKey is HAOQESUIAYUSIO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27NO3/c1-22-16-9-10-17(19(12-16)23-2)18-4-3-11-20(18)13-14-5-7-15(21)8-6-14/h9-10,12,14,18H,3-8,11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one has a molecular weight of 317.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 124886513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).