(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid

C18H26N2O4 — CID 22855343

IUPAC(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid
SMILESCN(C)C1CCN(OC(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)16-8-10-20(11-9-16)24-17(21)13-15(18(22)23)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyRSFFDGXRXGEOTH-OAHLLOKOSA-N
MW334.42 g/mol
LogP1.80
Rot. Bonds7

About (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid

(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid (PubChem CID 22855343) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid
PubChem CID22855343
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid
SMILESCN(C)C1CCN(OC(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)16-8-10-20(11-9-16)24-17(21)13-15(18(22)23)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyRSFFDGXRXGEOTH-OAHLLOKOSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid (CID 22855343) is (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid is CN(C)C1CCN(OC(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid?
The InChIKey is RSFFDGXRXGEOTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)16-8-10-20(11-9-16)24-17(21)13-15(18(22)23)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid?
(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 22855343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).