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

C22H28N2O4 — CID 110235076

IUPAC1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2cc(CC3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)c1
InChIInChI=1S/C22H28N2O4/c1-15(2)10-20(25)24-9-5-8-22(14-24,21(26)27)13-18-12-19(23-28-18)17-7-4-6-16(3)11-17/h4,6-7,11-12,15H,5,8-10,13-14H2,1-3H3,(H,26,27)
InChIKeyFZCLZWAKDADNHM-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.93
Rot. Bonds6

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

1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 110235076) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID110235076
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2cc(CC3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)c1
InChIInChI=1S/C22H28N2O4/c1-15(2)10-20(25)24-9-5-8-22(14-24,21(26)27)13-18-12-19(23-28-18)17-7-4-6-16(3)11-17/h4,6-7,11-12,15H,5,8-10,13-14H2,1-3H3,(H,26,27)
InChIKeyFZCLZWAKDADNHM-UHFFFAOYSA-N
XLogP3.93
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 95854665
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
N,N-dimethyl-1-(2-methylpropanoyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 110236576
ethyl 3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234241
(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
(3R)-1-(2-cyclopentylacetyl)-N,N-dimethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 95855544
(3R)-N,N-dimethyl-1-(5-methylpyrazine-2-carbonyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855549
(3R)-1-(3-fluorobenzoyl)-N,N-dimethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855491
1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110129866
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578906

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 110235076) is 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid is Cc1cccc(-c2cc(CC3(C(=O)O)CCCN(C(=O)CC(C)C)C3)on2)c1.
What is the InChIKey of 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is FZCLZWAKDADNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)10-20(25)24-9-5-8-22(14-24,21(26)27)13-18-12-19(23-28-18)17-7-4-6-16(3)11-17/h4,6-7,11-12,15H,5,8-10,13-14H2,1-3H3,(H,26,27).
What are the key properties of 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutanoyl)-3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 110235076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).