3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid

C19H21ClN2O4 — CID 124699674

IUPAC3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H21ClN2O4/c20-14-6-4-13(5-7-14)19-21-15(12-26-19)11-17(23)22-10-2-1-3-16(22)8-9-18(24)25/h4-7,12,16H,1-3,8-11H2,(H,24,25)/t16-/m0/s1
InChIKeyHJNUCSWIQZLLIP-INIZCTEOSA-N
MW376.84 g/mol
LogP3.78
Rot. Bonds6

About 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124699674) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
PubChem CID124699674
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H21ClN2O4/c20-14-6-4-13(5-7-14)19-21-15(12-26-19)11-17(23)22-10-2-1-3-16(22)8-9-18(24)25/h4-7,12,16H,1-3,8-11H2,(H,24,25)/t16-/m0/s1
InChIKeyHJNUCSWIQZLLIP-INIZCTEOSA-N
XLogP3.78
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 124702286
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 75392995
2-[(2S)-1-[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]piperidin-2-yl]acetamide
CID 95160386
(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124703265
(3R)-4-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125119510
(2S)-1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119365486
3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid
CID 62800180
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 167852418
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124697594
N-(2-aminoethyl)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481974
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276
3-[(2S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidin-2-yl]propanoic acid
CID 124705270

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid (CID 124699674) is 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)Cc1coc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is HJNUCSWIQZLLIP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c20-14-6-4-13(5-7-14)19-21-15(12-26-19)11-17(23)22-10-2-1-3-16(22)8-9-18(24)25/h4-7,12,16H,1-3,8-11H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 376.84 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124699674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).