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

C21H30N2O3 — CID 95849508

IUPAC4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
SMILESCc1ccccc1C1=NO[C@@H](CC2(C(=O)O)CCN(CC(C)C)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-15(2)14-23-10-8-21(9-11-23,20(24)25)13-17-12-19(22-26-17)18-7-5-4-6-16(18)3/h4-7,15,17H,8-14H2,1-3H3,(H,24,25)/t17-/m1/s1
InChIKeyNSOPTCYUQALWHZ-QGZVFWFLSA-N
MW358.48 g/mol
LogP3.70
Rot. Bonds6

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

4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid (PubChem CID 95849508) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
PubChem CID95849508
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
SMILESCc1ccccc1C1=NO[C@@H](CC2(C(=O)O)CCN(CC(C)C)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-15(2)14-23-10-8-21(9-11-23,20(24)25)13-17-12-19(22-26-17)18-7-5-4-6-16(18)3/h4-7,15,17H,8-14H2,1-3H3,(H,24,25)/t17-/m1/s1
InChIKeyNSOPTCYUQALWHZ-QGZVFWFLSA-N
XLogP3.70
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92561889
(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585081
ethyl 1-(cyclopropylmethyl)-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592916
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
(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
N,2-dimethyl-N-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42816060
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
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
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92589862
4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 92599632

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid (CID 95849508) is 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid is Cc1ccccc1C1=NO[C@@H](CC2(C(=O)O)CCN(CC(C)C)CC2)C1.
What is the InChIKey of 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid?
The InChIKey is NSOPTCYUQALWHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)14-23-10-8-21(9-11-23,20(24)25)13-17-12-19(22-26-17)18-7-5-4-6-16(18)3/h4-7,15,17H,8-14H2,1-3H3,(H,24,25)/t17-/m1/s1.
What are the key properties of 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid?
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 95849508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).