4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide

C13H17NO4 — CID 122568690

IUPAC4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide
SMILESCO[C@H]1COC[C@@H]1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C13H17NO4/c1-17-12-8-18-7-11(12)14-13(16)10-4-2-9(6-15)3-5-10/h2-5,11-12,15H,6-8H2,1H3,(H,14,16)/t11-,12-/m0/s1
InChIKeyBEVIXQCWPIWSJL-RYUDHWBXSA-N
MW251.28 g/mol
LogP0.32
Rot. Bonds4

About 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide

4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide (PubChem CID 122568690) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide
PubChem CID122568690
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide
SMILESCO[C@H]1COC[C@@H]1NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C13H17NO4/c1-17-12-8-18-7-11(12)14-13(16)10-4-2-9(6-15)3-5-10/h2-5,11-12,15H,6-8H2,1H3,(H,14,16)/t11-,12-/m0/s1
InChIKeyBEVIXQCWPIWSJL-RYUDHWBXSA-N
XLogP0.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide (CID 122568690) is 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide is CO[C@H]1COC[C@@H]1NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide?
The InChIKey is BEVIXQCWPIWSJL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-8-18-7-11(12)14-13(16)10-4-2-9(6-15)3-5-10/h2-5,11-12,15H,6-8H2,1H3,(H,14,16)/t11-,12-/m0/s1.
What are the key properties of 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide?
4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide has a molecular weight of 251.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]benzamide is sourced from PubChem (CID 122568690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).