(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16N2O6 — CID 126385626

IUPAC(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C16H16N2O6/c1-16-7-6-10(24-16)11(15(22)23)12(16)14(21)18-17-13(20)8-4-2-3-5-9(8)19/h2-7,10-12,19H,1H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-,16+/m1/s1
InChIKeyDGHQRFATBDYTHG-QHSOUUPTSA-N
MW332.31 g/mol
LogP0.20
Rot. Bonds3

About (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126385626) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126385626
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C16H16N2O6/c1-16-7-6-10(24-16)11(15(22)23)12(16)14(21)18-17-13(20)8-4-2-3-5-9(8)19/h2-7,10-12,19H,1H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-,16+/m1/s1
InChIKeyDGHQRFATBDYTHG-QHSOUUPTSA-N
XLogP0.20
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3442609
(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126384852
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126386586
1-N',3-N'-bis(2-hydroxybenzoyl)propanedihydrazide
CID 21348404
2-hydroxy-N'-propanoylbenzohydrazide
CID 15893878
2-tert-butyl-N'-(2-hydroxybenzoyl)benzohydrazide
CID 66844777
ethane;2-hydroxy-N-[(2S)-2-[(2-hydroxybenzoyl)amino]-1,2-diphenylethyl]benzamide
CID 90876607
N'-(2-hydroxybenzoyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 51250800
(1R,2S,3R,4R)-3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98219437
N'-(1-cyclopropylethenyl)-2-hydroxybenzohydrazide
CID 4641225
methyl 4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzoate
CID 27693462
N,2-dihydroxybenzamide;ethane
CID 91440405

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126385626) is (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1ccccc1O.
What is the InChIKey of (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DGHQRFATBDYTHG-QHSOUUPTSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-16-7-6-10(24-16)11(15(22)23)12(16)14(21)18-17-13(20)8-4-2-3-5-9(8)19/h2-7,10-12,19H,1H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-,16+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126385626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).