(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid

C13H14ClNO5 — CID 138057901

IUPAC(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
SMILESCOc1cc(C(=O)N[C@@H]2CCO[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C13H14ClNO5/c1-19-10-6-7(2-3-8(10)14)12(16)15-9-4-5-20-11(9)13(17)18/h2-3,6,9,11H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyVPJVGMOHNGPUKU-KOLCDFICSA-N
MW299.71 g/mol
LogP1.32
Rot. Bonds4

About (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid

(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid (PubChem CID 138057901) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
PubChem CID138057901
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
SMILESCOc1cc(C(=O)N[C@@H]2CCO[C@@H]2C(=O)O)ccc1Cl
InChIInChI=1S/C13H14ClNO5/c1-19-10-6-7(2-3-8(10)14)12(16)15-9-4-5-20-11(9)13(17)18/h2-3,6,9,11H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyVPJVGMOHNGPUKU-KOLCDFICSA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid
CID 166242169
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
(2R,3S)-3-[(2-phenylpyrimidine-5-carbonyl)amino]oxolane-2-carboxylic acid
CID 136583522
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169
oxan-4-yl 4-chloro-3-methoxybenzoate
CID 75496715
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
3-chloro-4-iodo-N-(2-methyloxolan-3-yl)benzamide
CID 103872396
N-(2-bicyclo[2.2.1]heptanyl)-3-chloro-4-methoxybenzamide
CID 133178541
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid (CID 138057901) is (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid is COc1cc(C(=O)N[C@@H]2CCO[C@@H]2C(=O)O)ccc1Cl.
What is the InChIKey of (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid?
The InChIKey is VPJVGMOHNGPUKU-KOLCDFICSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-19-10-6-7(2-3-8(10)14)12(16)15-9-4-5-20-11(9)13(17)18/h2-3,6,9,11H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid?
(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid has a molecular weight of 299.71 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid is sourced from PubChem (CID 138057901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).