4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide

C13H16N2O3 — CID 91791984

IUPAC4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1cc(CO)ccn1
InChIInChI=1S/C13H16N2O3/c16-7-8-1-3-14-11(5-8)13(17)15-10-6-12-9(10)2-4-18-12/h1,3,5,9-10,12,16H,2,4,6-7H2,(H,15,17)/t9-,10-,12+/m1/s1
InChIKeyADHWVNCKLQROGM-FOGDFJRCSA-N
MW248.28 g/mol
LogP0.48
Rot. Bonds3

About 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide

4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide (PubChem CID 91791984) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
PubChem CID91791984
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1cc(CO)ccn1
InChIInChI=1S/C13H16N2O3/c16-7-8-1-3-14-11(5-8)13(17)15-10-6-12-9(10)2-4-18-12/h1,3,5,9-10,12,16H,2,4,6-7H2,(H,15,17)/t9-,10-,12+/m1/s1
InChIKeyADHWVNCKLQROGM-FOGDFJRCSA-N
XLogP0.48
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpyridine-3-carboxamide
CID 133265545
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-(hydroxymethyl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]pyridine-2-carboxamide
CID 91797119
2-(4-chlorophenyl)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133268040
3-(3-hydroxy-3-methylbutyl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91763791
2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
2-naphthalen-2-yl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792975
2-naphthalen-2-yl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133268711
N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
CID 91780019
4-chloro-N-(2-methyloxolan-3-yl)pyridine-2-carboxamide
CID 82725262
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 133268403

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide (CID 91791984) is 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide is O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1cc(CO)ccn1.
What is the InChIKey of 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide?
The InChIKey is ADHWVNCKLQROGM-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-7-8-1-3-14-11(5-8)13(17)15-10-6-12-9(10)2-4-18-12/h1,3,5,9-10,12,16H,2,4,6-7H2,(H,15,17)/t9-,10-,12+/m1/s1.
What are the key properties of 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide?
4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 91791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).