2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO4 — CID 150065158

IUPAC2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-12(2,3)14-9-8(10(15)16)6-5-7-13(9,4)11(17)18/h5-7,9,14H,1-4H3,(H,15,16)(H,17,18)
InChIKeyDOCWMOFTQBHCLP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds3

About 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150065158) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150065158
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-12(2,3)14-9-8(10(15)16)6-5-7-13(9,4)11(17)18/h5-7,9,14H,1-4H3,(H,15,16)(H,17,18)
InChIKeyDOCWMOFTQBHCLP-UHFFFAOYSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150065158) is 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DOCWMOFTQBHCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2,3)14-9-8(10(15)16)6-5-7-13(9,4)11(17)18/h5-7,9,14H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150065158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).