(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

C20H30N2O2 — CID 95329051

IUPAC(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccccc1[C@H](C)CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C20H30N2O2/c1-15(16-8-4-5-11-19(16)24-3)14-20(23)22-13-7-10-18(22)17-9-6-12-21(17)2/h4-5,8,11,15,17-18H,6-7,9-10,12-14H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyWJBVWNQONIFMPB-NJAFHUGGSA-N
MW330.47 g/mol
LogP3.27
Rot. Bonds5

About (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95329051) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID95329051
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccccc1[C@H](C)CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C20H30N2O2/c1-15(16-8-4-5-11-19(16)24-3)14-20(23)22-13-7-10-18(22)17-9-6-12-21(17)2/h4-5,8,11,15,17-18H,6-7,9-10,12-14H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyWJBVWNQONIFMPB-NJAFHUGGSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95349872
(3R)-3-(2-methoxyphenyl)-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 124571039
2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95736155
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
2-(1-methylindol-3-yl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95294044
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 129461506
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 95329051) is (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is COc1ccccc1[C@H](C)CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C.
What is the InChIKey of (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is WJBVWNQONIFMPB-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(16-8-4-5-11-19(16)24-3)14-20(23)22-13-7-10-18(22)17-9-6-12-21(17)2/h4-5,8,11,15,17-18H,6-7,9-10,12-14H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).