2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate

C19H37N3O3 — CID 28959551

IUPAC2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
SMILESCN(C)CC[NH+](C)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C19H37N3O3/c1-19(2,3)18(25)22-10-8-15(13-17(23)24)16(14-22)7-9-21(6)12-11-20(4)5/h15-16H,7-14H2,1-6H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyRXZSIFKFGJNTII-HOTGVXAUSA-N
MW355.52 g/mol
LogP-0.90
Rot. Bonds8

About 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate (PubChem CID 28959551) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
PubChem CID28959551
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
SMILESCN(C)CC[NH+](C)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C19H37N3O3/c1-19(2,3)18(25)22-10-8-15(13-17(23)24)16(14-22)7-9-21(6)12-11-20(4)5/h15-16H,7-14H2,1-6H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyRXZSIFKFGJNTII-HOTGVXAUSA-N
XLogP-0.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
CID 28959536
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
CID 25312551
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 11941189
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
CID 156884350
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
CID 25313351
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2,2-dimethyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 40543342

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate (CID 28959551) is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate is CN(C)CC[NH+](C)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The InChIKey is RXZSIFKFGJNTII-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H37N3O3/c1-19(2,3)18(25)22-10-8-15(13-17(23)24)16(14-22)7-9-21(6)12-11-20(4)5/h15-16H,7-14H2,1-6H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate has a molecular weight of 355.52 g/mol, XLogP of -0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).