1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid

C13H18N2O5 — CID 115918697

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)C(C(=O)O)C2)oc1C
InChIInChI=1S/C13H18N2O5/c1-7-8(2)20-11(14-7)6-15-4-3-9(12(16)17)10(5-15)13(18)19/h9-10H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRMVWKHHAVVCYQJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.90
Rot. Bonds4

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid (PubChem CID 115918697) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid
PubChem CID115918697
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)C(C(=O)O)C2)oc1C
InChIInChI=1S/C13H18N2O5/c1-7-8(2)20-11(14-7)6-15-4-3-9(12(16)17)10(5-15)13(18)19/h9-10H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRMVWKHHAVVCYQJ-UHFFFAOYSA-N
XLogP0.90
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493821
(3S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-ol
CID 107226246
[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961231
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N,3-dimethylpiperidin-4-amine
CID 114180494
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole
CID 81490315
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910249
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpiperidin-4-amine;dihydrochloride
CID 119923701
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772
4,5-dimethyl-2-[(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-oxazole
CID 71985448
5-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129491666
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95303806
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid (CID 115918697) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid is Cc1nc(CN2CCC(C(=O)O)C(C(=O)O)C2)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is RMVWKHHAVVCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7-8(2)20-11(14-7)6-15-4-3-9(12(16)17)10(5-15)13(18)19/h9-10H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).