N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide

C15H20N2O5 — CID 59876366

IUPACN-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C15H20N2O5/c1-8-2-4-9(5-3-8)14(20)16-12-10(15(21)17-22)6-7-11(18)13(12)19/h2-5,10-13,18-19,22H,6-7H2,1H3,(H,16,20)(H,17,21)/t10-,11+,12-,13+/m0/s1
InChIKeyWYWWSINFROQYLS-QNWHQSFQSA-N
MW308.33 g/mol
LogP-0.27
Rot. Bonds3

About N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide

N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide (PubChem CID 59876366) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide
PubChem CID59876366
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC NameN-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C15H20N2O5/c1-8-2-4-9(5-3-8)14(20)16-12-10(15(21)17-22)6-7-11(18)13(12)19/h2-5,10-13,18-19,22H,6-7H2,1H3,(H,16,20)(H,17,21)/t10-,11+,12-,13+/m0/s1
InChIKeyWYWWSINFROQYLS-QNWHQSFQSA-N
XLogP-0.27
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide (CID 59876366) is N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide?
The InChIKey is WYWWSINFROQYLS-QNWHQSFQSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-8-2-4-9(5-3-8)14(20)16-12-10(15(21)17-22)6-7-11(18)13(12)19/h2-5,10-13,18-19,22H,6-7H2,1H3,(H,16,20)(H,17,21)/t10-,11+,12-,13+/m0/s1.
What are the key properties of N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide?
N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide has a molecular weight of 308.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,6S)-2,3-dihydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 59876366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).