1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H19NO5 — CID 26009983

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H19NO5/c18-14(17-16(15(19)20)8-4-1-5-9-16)13-10-21-11-6-2-3-7-12(11)22-13/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyZIOINCMDSNONLE-CYBMUJFWSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds3

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 26009983) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID26009983
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H19NO5/c18-14(17-16(15(19)20)8-4-1-5-9-16)13-10-21-11-6-2-3-7-12(11)22-13/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyZIOINCMDSNONLE-CYBMUJFWSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17402268
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51895158
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
1-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopropane-1-carboxylic acid
CID 65453008
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420
(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7716368

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 26009983) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZIOINCMDSNONLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO5/c18-14(17-16(15(19)20)8-4-1-5-9-16)13-10-21-11-6-2-3-7-12(11)22-13/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 26009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).