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

C25H30N2O4 — CID 92561889

IUPAC1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c1
InChIInChI=1S/C25H30N2O4/c1-18-6-3-4-9-22(18)23-15-21(31-26-23)16-25(24(28)29)10-12-27(13-11-25)17-19-7-5-8-20(14-19)30-2/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyNGSAVAUQTMCWCJ-OAQYLSRUSA-N
MW422.53 g/mol
LogP4.25
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 92561889) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID92561889
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c1
InChIInChI=1S/C25H30N2O4/c1-18-6-3-4-9-22(18)23-15-21(31-26-23)16-25(24(28)29)10-12-27(13-11-25)17-19-7-5-8-20(14-19)30-2/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyNGSAVAUQTMCWCJ-OAQYLSRUSA-N
XLogP4.25
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 92599632
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
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
N-[(3-methoxyphenyl)methyl]-N-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 93143642
(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585081
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
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 42790044
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
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-anilino-1-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155873379

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 92561889) is 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is COc1cccc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NGSAVAUQTMCWCJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-6-3-4-9-22(18)23-15-21(31-26-23)16-25(24(28)29)10-12-27(13-11-25)17-19-7-5-8-20(14-19)30-2/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 92561889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).