(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C14H15NO6 — CID 25018901

IUPAC(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](C(=O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C14H15NO6/c1-14(2)20-9(10(21-14)13(18)19)12(17)15-11(16)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,18,19)(H,15,16,17)/t9-,10-/m1/s1
InChIKeyFRBJAHPBTXFKGD-NXEZZACHSA-N
MW293.27 g/mol
LogP0.55
Rot. Bonds3

About (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 25018901) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID25018901
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](C(=O)NC(=O)c2ccccc2)O1
InChIInChI=1S/C14H15NO6/c1-14(2)20-9(10(21-14)13(18)19)12(17)15-11(16)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,18,19)(H,15,16,17)/t9-,10-/m1/s1
InChIKeyFRBJAHPBTXFKGD-NXEZZACHSA-N
XLogP0.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-(methylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 59983974
(E)-2-benzamidobut-2-enoic acid
CID 15472529
ethane;N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]benzamide
CID 145162824
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide
CID 5471650
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
(4R,5R)-4-N,5-N-bis(2-aminophenyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 11079170
(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122638275
N-methylbenzamide
CID 11954
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
CID 10858189
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 25018901) is (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H](C(=O)O)[C@H](C(=O)NC(=O)c2ccccc2)O1.
What is the InChIKey of (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is FRBJAHPBTXFKGD-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15NO6/c1-14(2)20-9(10(21-14)13(18)19)12(17)15-11(16)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,18,19)(H,15,16,17)/t9-,10-/m1/s1.
What are the key properties of (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 25018901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).