2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid

C19H37N3O3 — CID 28959552

IUPAC2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
SMILESCN(C)CCN(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
LogP1.86
Rot. Bonds8

About 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid (PubChem CID 28959552) 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-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
PubChem CID28959552
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
SMILESCN(C)CCN(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
XLogP1.86
TPSA64.09 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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid (CID 28959552) is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid is CN(C)CCN(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-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
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-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid has a molecular weight of 355.52 g/mol, XLogP of 1.86, 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-methylamino]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).