2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid

C17H21NO5 — CID 120546388

IUPAC2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cccc3c2OCCO3)CCCCC1C(=O)O
InChIInChI=1S/C17H21NO5/c1-17(8-3-2-6-12(17)16(20)21)18-15(19)11-5-4-7-13-14(11)23-10-9-22-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyWKTBNBUXYRBSFI-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.22
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546388) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546388
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cccc3c2OCCO3)CCCCC1C(=O)O
InChIInChI=1S/C17H21NO5/c1-17(8-3-2-6-12(17)16(20)21)18-15(19)11-5-4-7-13-14(11)23-10-9-22-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyWKTBNBUXYRBSFI-UHFFFAOYSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120690148
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
N-(1-cyanocyclohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 61120527
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
2-methyl-2-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545119
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-[(3-ethylthiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546463
N-(3-amino-2,2-dimethylcyclobutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114632329
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid (CID 120546388) is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)c2cccc3c2OCCO3)CCCCC1C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is WKTBNBUXYRBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(8-3-2-6-12(17)16(20)21)18-15(19)11-5-4-7-13-14(11)23-10-9-22-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).