(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid

C22H28N2O5 — CID 95854665

IUPAC(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C[C@]3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)cc1
InChIInChI=1S/C22H28N2O5/c1-15(2)11-20(25)24-10-4-9-22(14-24,21(26)27)13-18-12-19(23-29-18)16-5-7-17(28-3)8-6-16/h5-8,12,15H,4,9-11,13-14H2,1-3H3,(H,26,27)/t22-/m1/s1
InChIKeyCBCUTOIHDXWONJ-JOCHJYFZSA-N
MW400.48 g/mol
LogP3.63
Rot. Bonds7

About (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid

(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid (PubChem CID 95854665) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
PubChem CID95854665
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C[C@]3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)cc1
InChIInChI=1S/C22H28N2O5/c1-15(2)11-20(25)24-10-4-9-22(14-24,21(26)27)13-18-12-19(23-29-18)16-5-7-17(28-3)8-6-16/h5-8,12,15H,4,9-11,13-14H2,1-3H3,(H,26,27)/t22-/m1/s1
InChIKeyCBCUTOIHDXWONJ-JOCHJYFZSA-N
XLogP3.63
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 110235076
N,N-dimethyl-1-(3-methylbutanoyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 46974062
(3R)-N-ethyl-1-(3-methylbutanoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855475
ethyl (3S)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592807
(3R)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 51585867
(3S)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 51585866
N,N-dimethyl-1-(2-methylpropanoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 110236576
(3R)-N-ethyl-1-(3-methoxybenzoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855453
(3R)-1-(2-cyclopentylacetyl)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 95855544
(3R)-1-(2-methoxybenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855499
(3S)-1-(2-methoxybenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855498
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid (CID 95854665) is (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid is COc1ccc(-c2cc(C[C@]3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)cc1.
What is the InChIKey of (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid?
The InChIKey is CBCUTOIHDXWONJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15(2)11-20(25)24-10-4-9-22(14-24,21(26)27)13-18-12-19(23-29-18)16-5-7-17(28-3)8-6-16/h5-8,12,15H,4,9-11,13-14H2,1-3H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid?
(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95854665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).