1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H24N2O4 — CID 120540001

IUPAC1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1noc2c1CCCCC2)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24N2O4/c1-19(17(16(21)22)10-6-3-7-11-17)15(20)14-12-8-4-2-5-9-13(12)23-18-14/h2-11H2,1H3,(H,21,22)
InChIKeyAXVVBGNTYPQJAS-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.80
Rot. Bonds3

About 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120540001) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120540001
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1noc2c1CCCCC2)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24N2O4/c1-19(17(16(21)22)10-6-3-7-11-17)15(20)14-12-8-4-2-5-9-13(12)23-18-14/h2-11H2,1H3,(H,21,22)
InChIKeyAXVVBGNTYPQJAS-UHFFFAOYSA-N
XLogP2.80
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120540001) is 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1noc2c1CCCCC2)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AXVVBGNTYPQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-19(17(16(21)22)10-6-3-7-11-17)15(20)14-12-8-4-2-5-9-13(12)23-18-14/h2-11H2,1H3,(H,21,22).
What are the key properties of 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).