[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate

C19H21NO4 — CID 24865317

IUPAC[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
SMILESCC[C@](CO)(COC(=O)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-19(13-21,20-17(22)15-9-5-3-6-10-15)14-24-18(23)16-11-7-4-8-12-16/h3-12,21H,2,13-14H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyWBGDMBMRQCDKHW-IBGZPJMESA-N
MW327.38 g/mol
LogP2.41
Rot. Bonds7

About [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate

[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate (PubChem CID 24865317) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
PubChem CID24865317
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
SMILESCC[C@](CO)(COC(=O)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-19(13-21,20-17(22)15-9-5-3-6-10-15)14-24-18(23)16-11-7-4-8-12-16/h3-12,21H,2,13-14H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyWBGDMBMRQCDKHW-IBGZPJMESA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
N-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]benzamide
CID 62520110
2,2,2-trihydroxyethyl benzoate
CID 150026963
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-propan-2-yloxybenzamide
CID 107866608
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(methoxymethyl)benzamide
CID 103604607
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 103602179

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate?
The IUPAC name of [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate (CID 24865317) is [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate.
What is the SMILES notation for [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate?
The canonical SMILES for [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate is CC[C@](CO)(COC(=O)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate?
The InChIKey is WBGDMBMRQCDKHW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-19(13-21,20-17(22)15-9-5-3-6-10-15)14-24-18(23)16-11-7-4-8-12-16/h3-12,21H,2,13-14H2,1H3,(H,20,22)/t19-/m0/s1.
What are the key properties of [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate?
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate is sourced from PubChem (CID 24865317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).