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

C21H30N2O3 — CID 95849522

IUPAC1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)CC1
InChIInChI=1S/C21H30N2O3/c1-3-4-11-23-12-9-21(10-13-23,20(24)25)15-18-14-19(22-26-18)17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyVFZBPIHQWHNVLI-GOSISDBHSA-N
MW358.48 g/mol
LogP3.85
Rot. Bonds7

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

1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 95849522) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID95849522
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)CC1
InChIInChI=1S/C21H30N2O3/c1-3-4-11-23-12-9-21(10-13-23,20(24)25)15-18-14-19(22-26-18)17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyVFZBPIHQWHNVLI-GOSISDBHSA-N
XLogP3.85
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585067
ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
CID 92592909
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-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 46951196
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-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 92599632
1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92561889
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 95849522) is 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is CCCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)O)CC1.
What is the InChIKey of 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VFZBPIHQWHNVLI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-4-11-23-12-9-21(10-13-23,20(24)25)15-18-14-19(22-26-18)17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95849522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).