(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone

C20H30N2O3 — CID 124741062

IUPAC(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](N3[C@H](C)CC[C@H]3C)C2)c1OC
InChIInChI=1S/C20H30N2O3/c1-14-10-11-15(2)22(14)16-7-6-12-21(13-16)20(23)17-8-5-9-18(24-3)19(17)25-4/h5,8-9,14-16H,6-7,10-13H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyVRTIEDJVMWDLCO-OAGGEKHMSA-N
MW346.47 g/mol
LogP3.18
Rot. Bonds4

About (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone

(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 124741062) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID124741062
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](N3[C@H](C)CC[C@H]3C)C2)c1OC
InChIInChI=1S/C20H30N2O3/c1-14-10-11-15(2)22(14)16-7-6-12-21(13-16)20(23)17-8-5-9-18(24-3)19(17)25-4/h5,8-9,14-16H,6-7,10-13H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyVRTIEDJVMWDLCO-OAGGEKHMSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
N-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methanesulfonamide
CID 51079432
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
1-(2,3-dimethoxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18124202
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone (CID 124741062) is (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@H](N3[C@H](C)CC[C@H]3C)C2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VRTIEDJVMWDLCO-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-10-11-15(2)22(14)16-7-6-12-21(13-16)20(23)17-8-5-9-18(24-3)19(17)25-4/h5,8-9,14-16H,6-7,10-13H2,1-4H3/t14-,15-,16+/m1/s1.
What are the key properties of (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 124741062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).