2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

C19H36N2O3 — CID 25312541

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C19H36N2O3/c1-6-20(7-2)10-8-16-14-21(17(22)13-19(3,4)5)11-9-15(16)12-18(23)24/h15-16H,6-14H2,1-5H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyHPXBXKWLLARSNY-HOTGVXAUSA-N
MW340.51 g/mol
LogP3.09
Rot. Bonds8

About 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (PubChem CID 25312541) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
PubChem CID25312541
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)O
InChIInChI=1S/C19H36N2O3/c1-6-20(7-2)10-8-16-14-21(17(22)13-19(3,4)5)11-9-15(16)12-18(23)24/h15-16H,6-14H2,1-5H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyHPXBXKWLLARSNY-HOTGVXAUSA-N
XLogP3.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Acetylpiperidin-4-yl)propanoic acid
CID 9855751
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]acetic acid
CID 11912379
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid
CID 25312555
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
CID 28959537
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959698
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959717
2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid
CID 7673433
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetic acid
CID 11912074
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetic acid
CID 25312552
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
CID 25312907
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
CID 28959552
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
CID 28959836

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid (CID 25312541) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
The InChIKey is HPXBXKWLLARSNY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-6-20(7-2)10-8-16-14-21(17(22)13-19(3,4)5)11-9-15(16)12-18(23)24/h15-16H,6-14H2,1-5H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 340.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).