1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid

C18H21ClN2O3 — CID 136555565

IUPAC1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CC(C)N1Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C18H21ClN2O3/c1-11-6-14(18(22)23)7-12(2)21(11)10-17-20-9-16(24-17)13-4-3-5-15(19)8-13/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,22,23)
InChIKeyBCVQMKDSYDZZNB-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.07
Rot. Bonds4

About 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid

1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid (PubChem CID 136555565) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
PubChem CID136555565
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CC(C)N1Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C18H21ClN2O3/c1-11-6-14(18(22)23)7-12(2)21(11)10-17-20-9-16(24-17)13-4-3-5-15(19)8-13/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,22,23)
InChIKeyBCVQMKDSYDZZNB-UHFFFAOYSA-N
XLogP4.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid (CID 136555565) is 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CC(C)N1Cc1ncc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid?
The InChIKey is BCVQMKDSYDZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11-6-14(18(22)23)7-12(2)21(11)10-17-20-9-16(24-17)13-4-3-5-15(19)8-13/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid?
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 136555565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).