3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

C13H20N2O3 — CID 63042988

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1noc(C)c1CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H20N2O3/c1-8-12(9(2)18-15-8)7-14-11-5-3-4-10(6-11)13(16)17/h10-11,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyQRMCHKBEXYZKOO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.02
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042988) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID63042988
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1noc(C)c1CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H20N2O3/c1-8-12(9(2)18-15-8)7-14-11-5-3-4-10(6-11)13(16)17/h10-11,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyQRMCHKBEXYZKOO-UHFFFAOYSA-N
XLogP2.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64738720
cis-(1S,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylcyclopentan-1-amine
CID 97039099
cis-(1S,3R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092556
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 78915034
3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63044187
cis-(1S,3R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675637
3-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 79236689
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032108
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methylcyclohexyl)acetamide
CID 47161510
trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclopentan-1-ol
CID 102733691
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylpiperidin-3-amine
CID 61210087
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]spiro[4.5]decan-8-amine
CID 114817757

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (CID 63042988) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is Cc1noc(C)c1CNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QRMCHKBEXYZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-12(9(2)18-15-8)7-14-11-5-3-4-10(6-11)13(16)17/h10-11,14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).