3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid

C14H20N2O3 — CID 82624649

IUPAC3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
SMILESCc1noc2c1C(N1CCCCC1)CC(C(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-9-13-11(16-5-3-2-4-6-16)7-10(14(17)18)8-12(13)19-15-9/h10-11H,2-8H2,1H3,(H,17,18)
InChIKeySCMBSRDAQSLARI-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.16
Rot. Bonds2

About 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid

3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid (PubChem CID 82624649) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
PubChem CID82624649
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid
SMILESCc1noc2c1C(N1CCCCC1)CC(C(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-9-13-11(16-5-3-2-4-6-16)7-10(14(17)18)8-12(13)19-15-9/h10-11H,2-8H2,1H3,(H,17,18)
InChIKeySCMBSRDAQSLARI-UHFFFAOYSA-N
XLogP2.16
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-4-carboxylic acid
CID 82407973
(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 124512582
3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550856
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
(3R)-1-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124690967
1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone
CID 13493138
[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92633071
(3S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81118238
1-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102685
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63044187

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid (CID 82624649) is 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid is Cc1noc2c1C(N1CCCCC1)CC(C(=O)O)C2.
What is the InChIKey of 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
The InChIKey is SCMBSRDAQSLARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-13-11(16-5-3-2-4-6-16)7-10(14(17)18)8-12(13)19-15-9/h10-11H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid?
3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperidin-1-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 82624649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).