2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

C18H32N2O4 — CID 28959843

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)17(23)20-7-5-14(12-16(21)22)15(13-20)4-6-19-8-10-24-11-9-19/h14-15H,4-13H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyMCXBGCBYONUUAB-GJZGRUSLSA-N
MW340.46 g/mol
LogP1.69
Rot. Bonds5

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959843) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959843
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)17(23)20-7-5-14(12-16(21)22)15(13-20)4-6-19-8-10-24-11-9-19/h14-15H,4-13H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyMCXBGCBYONUUAB-GJZGRUSLSA-N
XLogP1.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (CID 28959843) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is MCXBGCBYONUUAB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-18(2,3)17(23)20-7-5-14(12-16(21)22)15(13-20)4-6-19-8-10-24-11-9-19/h14-15H,4-13H2,1-3H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).