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

C20H26N2O4 — CID 92585081

IUPAC(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-3-18(23)22-10-6-9-20(13-22,19(24)25)12-15-11-17(21-26-15)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3,(H,24,25)/t15-,20+/m0/s1
InChIKeyLFQFJUKMPTYHPB-MGPUTAFESA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds5

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

(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid (PubChem CID 92585081) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
PubChem CID92585081
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-3-18(23)22-10-6-9-20(13-22,19(24)25)12-15-11-17(21-26-15)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3,(H,24,25)/t15-,20+/m0/s1
InChIKeyLFQFJUKMPTYHPB-MGPUTAFESA-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-[[(5R)-3-(2-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-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585067
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 95799865
ethyl 1-(cyclopropylmethyl)-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592916
1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92561889
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 46954712
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 110215429
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid (CID 92585081) is (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid is CCC(=O)N1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
The InChIKey is LFQFJUKMPTYHPB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-18(23)22-10-6-9-20(13-22,19(24)25)12-15-11-17(21-26-15)16-8-5-4-7-14(16)2/h4-5,7-8,15H,3,6,9-13H2,1-2H3,(H,24,25)/t15-,20+/m0/s1.
What are the key properties of (3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid?
(3R)-3-[[(5R)-3-(2-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-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 92585081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).