(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid

C20H26N2O4 — CID 92585067

IUPAC(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-3-18(23)22-10-4-9-20(13-22,19(24)25)12-16-11-17(21-26-16)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyUGTDICJNNXQTNJ-OXQOHEQNSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds5

About (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid

(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid (PubChem CID 92585067) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
PubChem CID92585067
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-3-18(23)22-10-4-9-20(13-22,19(24)25)12-16-11-17(21-26-16)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyUGTDICJNNXQTNJ-OXQOHEQNSA-N
XLogP2.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585081
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
CID 110215380
ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
CID 92592909
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 46954924
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 92592866

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid (CID 92585067) is (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid is CCC(=O)N1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The InChIKey is UGTDICJNNXQTNJ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-18(23)22-10-4-9-20(13-22,19(24)25)12-16-11-17(21-26-16)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1.
What are the key properties of (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 92585067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).