3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide

C13H17NO4 — CID 10800732

IUPAC3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide
SMILESNC(=O)c1cccc([C@]2(O)C[C@H](CO)[C@H]2CO)c1
InChIInChI=1S/C13H17NO4/c14-12(17)8-2-1-3-10(4-8)13(18)5-9(6-15)11(13)7-16/h1-4,9,11,15-16,18H,5-7H2,(H2,14,17)/t9-,11-,13-/m1/s1
InChIKeyXCMASOKHGUZIDU-IRUJWGPZSA-N
MW251.28 g/mol
LogP-0.41
Rot. Bonds4

About 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide

3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide (PubChem CID 10800732) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide.

Molecular Properties

Compound Name3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide
PubChem CID10800732
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide
SMILESNC(=O)c1cccc([C@]2(O)C[C@H](CO)[C@H]2CO)c1
InChIInChI=1S/C13H17NO4/c14-12(17)8-2-1-3-10(4-8)13(18)5-9(6-15)11(13)7-16/h1-4,9,11,15-16,18H,5-7H2,(H2,14,17)/t9-,11-,13-/m1/s1
InChIKeyXCMASOKHGUZIDU-IRUJWGPZSA-N
XLogP-0.41
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide?
The IUPAC name of 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide (CID 10800732) is 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide.
What is the SMILES notation for 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide?
The canonical SMILES for 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide is NC(=O)c1cccc([C@]2(O)C[C@H](CO)[C@H]2CO)c1.
What is the InChIKey of 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide?
The InChIKey is XCMASOKHGUZIDU-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H17NO4/c14-12(17)8-2-1-3-10(4-8)13(18)5-9(6-15)11(13)7-16/h1-4,9,11,15-16,18H,5-7H2,(H2,14,17)/t9-,11-,13-/m1/s1.
What are the key properties of 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide?
3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide has a molecular weight of 251.28 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide is sourced from PubChem (CID 10800732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).