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

C20H34N2O4 — CID 25312947

IUPAC2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C20H34N2O4/c23-19(24)14-17-7-9-22(20(25)16-4-2-1-3-5-16)15-18(17)6-8-21-10-12-26-13-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyQWQNUWGVAFYQAI-ROUUACIJSA-N
MW366.50 g/mol
LogP2.23
Rot. Bonds6

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

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 25312947) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
PubChem CID25312947
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C20H34N2O4/c23-19(24)14-17-7-9-22(20(25)16-4-2-1-3-5-16)15-18(17)6-8-21-10-12-26-13-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyQWQNUWGVAFYQAI-ROUUACIJSA-N
XLogP2.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.23
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-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid (CID 25312947) is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCOCC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is QWQNUWGVAFYQAI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H34N2O4/c23-19(24)14-17-7-9-22(20(25)16-4-2-1-3-5-16)15-18(17)6-8-21-10-12-26-13-11-21/h16-18H,1-15H2,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 366.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).