2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid

C17H25N3O5 — CID 25312995

IUPAC2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C17H25N3O5/c21-16(22)11-13-3-6-20(17(23)15-1-4-18-25-15)12-14(13)2-5-19-7-9-24-10-8-19/h1,4,13-14H,2-3,5-12H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyCQTQZJRWBYTOCJ-KBPBESRZSA-N
MW351.40 g/mol
LogP0.95
Rot. Bonds6

About 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 25312995) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid
PubChem CID25312995
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@@H]1CCN1CCOCC1
InChIInChI=1S/C17H25N3O5/c21-16(22)11-13-3-6-20(17(23)15-1-4-18-25-15)12-14(13)2-5-19-7-9-24-10-8-19/h1,4,13-14H,2-3,5-12H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyCQTQZJRWBYTOCJ-KBPBESRZSA-N
XLogP0.95
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid (CID 25312995) is 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@@H]1CCN1CCOCC1.
What is the InChIKey of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is CQTQZJRWBYTOCJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25N3O5/c21-16(22)11-13-3-6-20(17(23)15-1-4-18-25-15)12-14(13)2-5-19-7-9-24-10-8-19/h1,4,13-14H,2-3,5-12H2,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).