3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide

C20H30N2O3 — CID 129483340

IUPAC3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)c1
InChIInChI=1S/C20H30N2O3/c1-20(24)9-11-25-14-17(20)18-8-5-10-22(18)13-15-6-4-7-16(12-15)19(23)21(2)3/h4,6-7,12,17-18,24H,5,8-11,13-14H2,1-3H3/t17-,18-,20+/m1/s1
InChIKeyBYBCMPHSDPGBTD-GGPKGHCWSA-N
MW346.47 g/mol
LogP2.14
Rot. Bonds4

About 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide

3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 129483340) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID129483340
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)c1
InChIInChI=1S/C20H30N2O3/c1-20(24)9-11-25-14-17(20)18-8-5-10-22(18)13-15-6-4-7-16(12-15)19(23)21(2)3/h4,6-7,12,17-18,24H,5,8-11,13-14H2,1-3H3/t17-,18-,20+/m1/s1
InChIKeyBYBCMPHSDPGBTD-GGPKGHCWSA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
CID 129483777
2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491620
3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide
CID 129483827
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 110901980
2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 129484122
N,N-dimethyl-3-[[3-(1-methylpyrrol-2-yl)morpholin-4-yl]methyl]benzamide
CID 86803826
(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491662
3-[1-(2-methoxy-2-phenylethyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167850506
3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55989879
(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491527
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N,N-dimethylbenzamide;hydrochloride
CID 120776525
3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167749847

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide (CID 129483340) is 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)c1.
What is the InChIKey of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is BYBCMPHSDPGBTD-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(24)9-11-25-14-17(20)18-8-5-10-22(18)13-15-6-4-7-16(12-15)19(23)21(2)3/h4,6-7,12,17-18,24H,5,8-11,13-14H2,1-3H3/t17-,18-,20+/m1/s1.
What are the key properties of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 346.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129483340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).