[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate

C19H19NO5 — CID 41477330

IUPAC[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-15(18(21)20-11-13-6-4-3-5-7-13)25-19(22)14-8-9-16-17(10-14)24-12-23-16/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyCCZZVIGUSRJXNT-HNNXBMFYSA-N
MW341.36 g/mol
LogP2.67
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 41477330) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID41477330
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-15(18(21)20-11-13-6-4-3-5-7-13)25-19(22)14-8-9-16-17(10-14)24-12-23-16/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyCCZZVIGUSRJXNT-HNNXBMFYSA-N
XLogP2.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
CID 43907223
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832104
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45148354
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28564509

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 41477330) is [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate is CC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CCZZVIGUSRJXNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-15(18(21)20-11-13-6-4-3-5-7-13)25-19(22)14-8-9-16-17(10-14)24-12-23-16/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 41477330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).